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Molecule
Thienamycin
CAS: 59995-64-1 · C11H16N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 59995-64-1
- Molecular Formula
- C11H16N2O4S
- Molecular Mass
- 272.33 g/mol
Identifiers
CAS Registry Number
59995-64-1
SMILES
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCN)C[C@H]12
InChI Key
WKDDRNSBRWANNC-ATRFCDNQSA-N
InChI
InChI=1S/C11H16N2O4S/c1-5(14)8-6-4-7(18-3-2-12)9(11(16)17)13(6)10(8)15/h5-6,8,14H,2-4,12H2,1H3,(H,16,17)/t5-,6-,8-/m1/s1
Names and Synonyms
- Thienamycin Synonym
- 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[(2-aminoethyl)thio]-6-[(1R)-1-hydroxyethyl]-7-oxo-, (5R,6S)- Synonym
- 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[(2-aminoethyl)thio]-6-(1-hydroxyethyl)-7-oxo-, [5R-[5α,6α(R*)]]- Synonym
- (5R,6S)-3-[(2-Aminoethyl)thio]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid Synonym
- Thienamycin Synonym
- (+)-Thienamycin Synonym
- Thienpenem Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.33 g/mol | CAS Common Chemistry |
| 272.326 g/mol | RDKit | |
| 272.319 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thienamycin | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=C(SCCN)CC2N1C(=O)C2C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N2O4S/c1-5(14)8-6-4-7(18-3-2-12)9(11(16)17)13(6)10(8)15/h5-6,8,14H,2-4,12H2,1H3,(H,16,17)/t5-,6-,8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WKDDRNSBRWANNC-ATRFCDNQSA-N | CAS Common Chemistry |
| Name | (+)-Thienamycin | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 103.86 Ų | RDKit |
| LogP | -0.4139999999999995 | RDKit |
| -0.414 | RDKit | |
| Molar Refractivity | 66.59600000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6364 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 272.083077992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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.
External Resources
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MW = 272.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16N2O4S.
