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Molecule
N-[(4S,6S)-2-(Aminosulfonyl)-5,6-Dihydro-6-Methyl-7,7-Dioxido-4H-Thieno[2,3-B]Thiopyran-4-Yl]Acetamide
CAS: 147200-03-1 · C10H14N2O5S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 147200-03-1
- Molecular Formula
- C10H14N2O5S3
- Molecular Mass
- 338.43 g/mol
Identifiers
CAS Registry Number
147200-03-1
SMILES
CC(O)=N[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChI Key
MQRCTNZVQVRCRD-XNCJUZBTSA-N
InChI
InChI=1S/C10H14N2O5S3/c1-5-3-8(12-6(2)13)7-4-9(20(11,16)17)18-10(7)19(5,14)15/h4-5,8H,3H2,1-2H3,(H,12,13)(H2,11,16,17)/t5-,8-/m0/s1
Names and Synonyms
- N-[(4S,6S)-2-(Aminosulfonyl)-5,6-Dihydro-6-Methyl-7,7-Dioxido-4H-Thieno[2,3-B]Thiopyran-4-Yl]Acetamide Systematic Name
- Acetamide, N-[(4S,6S)-2-(aminosulfonyl)-5,6-dihydro-6-methyl-7,7-dioxido-4H-thieno[2,3-b]thiopyran-4-yl]- Synonym
- Acetamide, N-[2-(aminosulfonyl)-5,6-dihydro-6-methyl-4H-thieno[2,3-b]thiopyran-4-yl]-, S,S-dioxide, (4S-trans)- Synonym
- Acetamide, N-[2-(aminosulfonyl)-5,6-dihydro-6-methyl-7,7-dioxido-4H-thieno[2,3-b]thiopyran-4-yl]-, (4S-trans)- Synonym
- 4H-Thieno[2,3-b]thiopyran, acetamide deriv. Synonym
- N-[(4S,6S)-2-(Aminosulfonyl)-5,6-dihydro-6-methyl-7,7-dioxido-4H-thieno[2,3-b]thiopyran-4-yl]acetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.43 g/mol | CAS Common Chemistry |
| 338.4320000000001 g/mol | RDKit | |
| 338.432 g/mol | RDKit | |
| 340.304 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1C=2C=C(SC2S(=O)(=O)C(C)C1)S(=O)(=O)N)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N2O5S3/c1-5-3-8(12-6(2)13)7-4-9(20(11,16)17)18-10(7)19(5,14)15/h4-5,8H,3H2,1-2H3,(H,12,13)(H2,11,16,17)/t5-,8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MQRCTNZVQVRCRD-XNCJUZBTSA-N | CAS Common Chemistry |
| Name | N-[(4S,6S)-2-(Aminosulfonyl)-5,6-dihydro-6-methyl-7,7-dioxido-4H-thieno[2,3-b]thiopyran-4-yl]acetamide | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 126.88999999999999 Ų | RDKit |
| 126.89 Ų | RDKit | |
| LogP | 0.9789000000000001 | RDKit |
| 0.9789 | RDKit | |
| Molar Refractivity | 75.43580000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 338.00648454799995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 338.43 g/mol. Edit any field — others recompute live.
