U58
Summary
| Name: | 3-(quinazolin-4-ylsulfanyl)propanoic acid |
| Synonyms: | 3-quinazolin-4-ylsulfanylpropanoic acid 3-(Quinazolin-4-ylthio)propanoic acid; 3-quinazolin-4-ylthiopropanoic acid; 3-(4-quinazolinylsulfanyl)propanoic acid |
| Formula: | C11 H10 N2 O2 S |
| Formal charge: | 0 |
| Formula weight: | 234.274 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-quinazolin-4-ylsulfanylpropanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C11H10N2O2S/c14-10(15)5-6-16-11-8-3-1-2-4-9(8)12-7-13-11/h1-4,7H,5-6H2,(H,14,15) |
| InChIKey | InChI | 1.03 | WQTFNWOAHQIRIR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCSc1ncnc2ccccc12 |
| SMILES | CACTVS | 3.385 | OC(=O)CCSc1ncnc2ccccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c(ncn2)SCCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c(ncn2)SCCC(=O)O |
