0IH
Summary
| Name: | (2R)-2-[[2-(5-chloranylthiophen-2-yl)-4-oxidanylidene-6-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]quinazolin-3-yl]methyl]-3-(4-chlorophenyl)propanoic acid |
| Formula: | C29 H20 Cl2 N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 603.478 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[[2-(5-chloranylthiophen-2-yl)-4-oxidanylidene-6-[2-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]quinazolin-3-yl]methyl]-3-(4-chlorophenyl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H20Cl2N6O3S/c30-19-8-5-16(6-9-19)13-18(29(39)40)15-37-27(24-11-12-25(31)41-24)32-23-10-7-17(14-22(23)28(37)38)20-3-1-2-4-21(20)26-33-35-36-34-26/h1-12,14,18H,13,15H2,(H,39,40)(H,33,34,35,36)/t18-/m1/s1 |
| InChIKey | InChI | 1.06 | QEUYHIXZYKDJGM-GOSISDBHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H](CN1C(=O)c2cc(ccc2N=C1c3sc(Cl)cc3)c4ccccc4c5[nH]nnn5)Cc6ccc(Cl)cc6 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](CN1C(=O)c2cc(ccc2N=C1c3sc(Cl)cc3)c4ccccc4c5[nH]nnn5)Cc6ccc(Cl)cc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)c2ccc3c(c2)C(=O)N(C(=N3)c4ccc(s4)Cl)C[C@@H](Cc5ccc(cc5)Cl)C(=O)O)c6[nH]nnn6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)c2ccc3c(c2)C(=O)N(C(=N3)c4ccc(s4)Cl)CC(Cc5ccc(cc5)Cl)C(=O)O)c6[nH]nnn6 |
