W19
Summary
| Name: | 4-{[4-(1-benzothiophen-4-yloxy)-3-chlorophenyl]amino}-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide |
| Formula: | C25 H22 Cl N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 507.992 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[4-(1-benzothiophen-4-yloxy)-3-chlorophenyl]amino}-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide |
| OpenEye OEToolkits | 1.7.6 | 4-[[4-(1-benzothiophen-4-yloxy)-3-chloranyl-phenyl]amino]-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCCO)C5=Cc1c(ncnc1Nc4ccc(Oc2cccc3sccc23)c(Cl)c4)NCC5 |
| InChI | InChI | 1.03 | InChI=1S/C25H22ClN5O3S/c26-19-13-16(4-5-21(19)34-20-2-1-3-22-17(20)7-11-35-22)31-24-18-12-15(25(33)28-9-10-32)6-8-27-23(18)29-14-30-24/h1-5,7,11-14,32H,6,8-10H2,(H,28,33)(H2,27,29,30,31) |
| InChIKey | InChI | 1.03 | QHUDPFOODLMGQO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OCCNC(=O)C1=Cc2c(NCC1)ncnc2Nc3ccc(Oc4cccc5sccc45)c(Cl)c3 |
| SMILES | CACTVS | 3.370 | OCCNC(=O)C1=Cc2c(NCC1)ncnc2Nc3ccc(Oc4cccc5sccc45)c(Cl)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(c2ccsc2c1)Oc3ccc(cc3Cl)Nc4c5c(ncn4)NCCC(=C5)C(=O)NCCO |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c2ccsc2c1)Oc3ccc(cc3Cl)Nc4c5c(ncn4)NCCC(=C5)C(=O)NCCO |
