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Molecule
6-[(3-Aminophenyl)Methyl]-4,6-Dihydro-4-Methyl-2-(Methylsulfinyl)-5H-Thieno[2′,3′:4,5]Pyrrolo[2,3-D]Pyridazin-5-One
CAS: 1221186-53-3 · C17H16N4O2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1221186-53-3
- Molecular Formula
- C17H16N4O2S2
- Molecular Mass
- 372.48 g/mol
Identifiers
CAS Registry Number
1221186-53-3
SMILES
Cn1c2cc(S(C)=O)sc2c2cnn(Cc3cccc(N)c3)c(=O)c21
InChI Key
ZWKJWVSEDISQIS-UHFFFAOYSA-N
InChI
InChI=1S/C17H16N4O2S2/c1-20-13-7-14(25(2)23)24-16(13)12-8-19-21(17(22)15(12)20)9-10-4-3-5-11(18)6-10/h3-8H,9,18H2,1-2H3
Names and Synonyms
- 6-[(3-Aminophenyl)Methyl]-4,6-Dihydro-4-Methyl-2-(Methylsulfinyl)-5H-Thieno[2′,3′:4,5]Pyrrolo[2,3-D]Pyridazin-5-One Systematic Name
- 5H-Thieno[2′,3′:4,5]pyrrolo[2,3-d]pyridazin-5-one, 6-[(3-aminophenyl)methyl]-4,6-dihydro-4-methyl-2-(methylsulfinyl)- Synonym
- 6-[(3-Aminophenyl)methyl]-4,6-dihydro-4-methyl-2-(methylsulfinyl)-5H-thieno[2′,3′:4,5]pyrrolo[2,3-d]pyridazin-5-one Synonym
- TEPP-46 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 372.48 g/mol | CAS Common Chemistry |
| 372.47500000000014 g/mol | RDKit | |
| 372.475 g/mol | RDKit | |
| 373.346 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C2=C(C=NN1CC=3C=CC=C(N)C3)C=4SC(=CC4N2C)S(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H16N4O2S2/c1-20-13-7-14(25(2)23)24-16(13)12-8-19-21(17(22)15(12)20)9-10-4-3-5-11(18)6-10/h3-8H,9,18H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZWKJWVSEDISQIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-[(3-Aminophenyl)methyl]-4,6-dihydro-4-methyl-2-(methylsulfinyl)-5H-thieno[2′,3′:4,5]pyrrolo[2,3-d]pyridazin-5-one | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 82.91 Ų | RDKit |
| LogP | 2.3175999999999997 | RDKit |
| 2.3176 | RDKit | |
| Molar Refractivity | 102.64580000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1765 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 372.071467752 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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| 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 = 372.48 g/mol. Edit any field — others recompute live.
