C123H137Cl4N15O8S4 — CID 157202872
N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-methoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 157202872) has the molecular formula C123H137Cl4N15O8S4 and a molecular weight of 2223.63 g/mol. Its IUPAC name is N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-methoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
| Compound Name | N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-methoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide |
|---|---|
| PubChem CID | 157202872 |
| Molecular Formula | C123H137Cl4N15O8S4 |
| Molecular Weight | 2223.63 g/mol |
| Exact Mass | 2219.84 |
| IUPAC Name | N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-methoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide |
| SMILES | CCOc1ccc(-c2cc(C)nc(C)c2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1.CCOc1ccc(-c2ccc(NC)nc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCC(NC)CC1.CNC1CCC(N(Cc2cc(-c3ccc(N)nc3C)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1.CNc1ccc(-c2ccc(OC)c(CN(C(=O)c3sc4ccccc4c3Cl)C3CCC(NC)CC3)c2)cn1 |
| InChI | InChI=1S/C32H36ClN3O2S.C31H35ClN4O2S.2C30H33ClN4O2S/c1-5-38-28-15-10-22(23-16-20(2)35-21(3)17-23)18-24(28)19-36(26-13-11-25(34-4)12-14-26)32(37)31-30(33)27-8-6-7-9-29(27)39-31;1-4-38-26-15-9-20(21-10-16-28(34-3)35-18-21)17-22(26)19-36(24-13-11-23(33-2)12-14-24)31(37)30-29(32)25-7-5-6-8-27(25)39-30;1-32-22-10-12-23(13-11-22)35(30(36)29-28(31)24-6-4-5-7-26(24)38-29)18-21-16-19(8-14-25(21)37-3)20-9-15-27(33-2)34-17-20;1-18-23(13-15-27(32)34-18)19-8-14-25(37-3)20(16-19)17-35(22-11-9-21(33-2)10-12-22)30(36)29-28(31)24-6-4-5-7-26(24)38-29/h6-10,15-18,25-26,34H,5,11-14,19H2,1-4H3;5-10,15-18,23-24,33H,4,11-14,19H2,1-3H3,(H,34,35);4-9,14-17,22-23,32H,10-13,18H2,1-3H3,(H,33,34);4-8,13-16,21-22,33H,9-12,17H2,1-3H3,(H2,32,34) |
| InChIKey | AQZUCINGWSAGAU-UHFFFAOYSA-N |
| XLogP | 28.56 |
| TPSA | 267.92 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 154 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2223.63 |
| LogP ≤ 5 | 28.56 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 23 |