C122H129Cl4F2N15O10S4 — CID 161135518
N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-[3-[[(3-chloro-7-fluoro-4-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]pyridine-2-carboxamide;3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 161135518) has the molecular formula C122H129Cl4F2N15O10S4 and a molecular weight of 2273.54 g/mol. Its IUPAC name is N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-[3-[[(3-chloro-7-fluoro-4-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]pyridine-2-carboxamide;3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
| Compound Name | N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-[3-[[(3-chloro-7-fluoro-4-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]pyridine-2-carboxamide;3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide |
|---|---|
| PubChem CID | 161135518 |
| Molecular Formula | C122H129Cl4F2N15O10S4 |
| Molecular Weight | 2273.54 g/mol |
| Exact Mass | 2269.77 |
| IUPAC Name | N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-7-fluoro-4-methyl-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;4-[3-[[(3-chloro-7-fluoro-4-methyl-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]pyridine-2-carboxamide;3-chloro-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide |
| SMILES | CNC1CCC(N(Cc2cc(-c3ccc(C(=O)N(C)C)cc3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3ccc(N)nc3)ccc2OC)C(=O)c2sc3c(F)ccc(C)c3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3ccnc(C(N)=O)c3)ccc2OC)C(=O)c2sc3c(F)ccc(C)c3c2Cl)CC1.CNC1CCC(N(Cc2cc(-c3cncnc3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1 |
| InChI | InChI=1S/C33H36ClN3O3S.C31H32ClFN4O3S.C30H32ClFN4O2S.C28H29ClN4O2S/c1-35-25-14-16-26(17-15-25)37(33(39)31-30(34)27-7-5-6-8-29(27)41-31)20-24-19-23(13-18-28(24)40-4)21-9-11-22(12-10-21)32(38)36(2)3;1-17-4-10-23(33)28-26(17)27(32)29(41-28)31(39)37(22-8-6-21(35-2)7-9-22)16-20-14-18(5-11-25(20)40-3)19-12-13-36-24(15-19)30(34)38;1-17-4-11-23(32)28-26(17)27(31)29(39-28)30(37)36(22-9-7-21(34-2)8-10-22)16-20-14-18(5-12-24(20)38-3)19-6-13-25(33)35-15-19;1-30-21-8-10-22(11-9-21)33(28(34)27-26(29)23-5-3-4-6-25(23)36-27)16-19-13-18(7-12-24(19)35-2)20-14-31-17-32-15-20/h5-13,18-19,25-26,35H,14-17,20H2,1-4H3;4-5,10-15,21-22,35H,6-9,16H2,1-3H3,(H2,34,38);4-6,11-15,21-22,34H,7-10,16H2,1-3H3,(H2,33,35);3-7,12-15,17,21-22,30H,8-11,16H2,1-2H3 |
| InChIKey | UMSYGGISITWDSM-UHFFFAOYSA-N |
| XLogP | 26.47 |
| TPSA | 307.26 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 157 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2273.54 |
| LogP ≤ 5 | 26.47 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 23 |