KU9
Summary
| Name: | 2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-N-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxamide |
| Formula: | C26 H25 Cl N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 525.019 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-N-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxamide |
| OpenEye OEToolkits | 2.0.6 | 2-[(2~{S})-1-[2-(2-chlorophenyl)sulfanylethanoyl]pyrrolidin-2-yl]-~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-5-oxidanyl-6-oxidanylidene-1~{H}-pyrimidine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C3(=O)C(O)=C(C(=O)NC2Cc1ccccc1C2)N=C(N3)C4CCCN4C(CSc5c(cccc5)Cl)=O |
| InChI | InChI | 1.03 | InChI=1S/C26H25ClN4O4S/c27-18-8-3-4-10-20(18)36-14-21(32)31-11-5-9-19(31)24-29-22(23(33)26(35)30-24)25(34)28-17-12-15-6-1-2-7-16(15)13-17/h1-4,6-8,10,17,19,33H,5,9,11-14H2,(H,28,34)(H,29,30,35)/t19-/m0/s1 |
| InChIKey | InChI | 1.03 | UWHPAPZFSVMNKS-IBGZPJMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)CSc3ccccc3Cl)C(=O)NC4Cc5ccccc5C4 |
| SMILES | CACTVS | 3.385 | OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)CSc3ccccc3Cl)C(=O)NC4Cc5ccccc5C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)CC(C2)NC(=O)C3=C(C(=O)NC(=N3)[C@@H]4CCCN4C(=O)CSc5ccccc5Cl)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)CC(C2)NC(=O)C3=C(C(=O)NC(=N3)C4CCCN4C(=O)CSc5ccccc5Cl)O |
