A1ECD
Summary
| Name: | 1-ethyl-3-[3-[4-[(5-methanoyl-4-methoxy-2-phenyl-imidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonyl-urea |
| Formula: | C29 H32 N4 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 580.718 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-ethyl-3-[3-[4-[(5-methanoyl-4-methoxy-2-phenyl-imidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonyl-urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H32N4O5S2/c1-5-30-29(35)32-40(36,37)28-24(16-23(39-28)15-19(2)3)21-13-11-20(12-14-21)17-33-25(18-34)27(38-4)31-26(33)22-9-7-6-8-10-22/h6-14,16,18-19H,5,15,17H2,1-4H3,(H2,30,32,35) |
| InChIKey | InChI | 1.06 | QTOZBSNPDCWHPV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCNC(=O)N[S](=O)(=O)c1sc(CC(C)C)cc1c2ccc(Cn3c(C=O)c(OC)nc3c4ccccc4)cc2 |
| SMILES | CACTVS | 3.385 | CCNC(=O)N[S](=O)(=O)c1sc(CC(C)C)cc1c2ccc(Cn3c(C=O)c(OC)nc3c4ccccc4)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCNC(=O)NS(=O)(=O)c1c(cc(s1)CC(C)C)c2ccc(cc2)Cn3c(c(nc3c4ccccc4)OC)C=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCNC(=O)NS(=O)(=O)c1c(cc(s1)CC(C)C)c2ccc(cc2)Cn3c(c(nc3c4ccccc4)OC)C=O |
