M5A
Summary
| Name: | (2S)-2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid |
| Synonyms: | (S)-Suprofen |
| Formula: | C14 H12 O3 S |
| Formal charge: | 0 |
| Formula weight: | 260.308 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-(4-thiophen-2-ylcarbonylphenyl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1ccc(cc1)C(C)C(O)=O)c2cccs2 |
| InChI | InChI | 1.03 | InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)/t9-/m0/s1 |
| InChIKey | InChI | 1.03 | MDKGKXOCJGEUJW-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](C(O)=O)c1ccc(cc1)C(=O)c2sccc2 |
| SMILES | CACTVS | 3.385 | C[CH](C(O)=O)c1ccc(cc1)C(=O)c2sccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1ccc(cc1)C(=O)c2cccs2)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1ccc(cc1)C(=O)c2cccs2)C(=O)O |
