2-(5-chlorothiophen-2-yl)-N-methyl-3-[(1S,3R)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide;ethyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;bis(ethyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate);1-[2-(3-hydroxy-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one

C138H140ClN17O15S6 — CID 167639468

About 2-(5-chlorothiophen-2-yl)-N-methyl-3-[(1S,3R)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide;ethyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;bis(ethyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate);1-[2-(3-hydroxy-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one

2-(5-chlorothiophen-2-yl)-N-methyl-3-[(1S,3R)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide;ethyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;bis(ethyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate);1-[2-(3-hydroxy-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one (PubChem CID 167639468) has the molecular formula C138H140ClN17O15S6 and a molecular weight of 2504.60 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-methyl-3-[(1S,3R)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide;ethyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;bis(ethyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate);1-[2-(3-hydroxy-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-(5-chlorothiophen-2-yl)-N-methyl-3-[(1S,3R)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide;ethyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;bis(ethyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate);1-[2-(3-hydroxy-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
• PubChem CID: 167639468
• Molecular Formula: C138H140ClN17O15S6
• Molecular Weight: 2504.60 g/mol
• Exact Mass: 2501.87
• IUPAC Name: 2-(5-chlorothiophen-2-yl)-N-methyl-3-[(1S,3R)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide;ethyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;bis(ethyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate);1-[2-(3-hydroxy-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
• SMILES: C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ccccn4)nc4cc(C(=O)OCC)ccc43)C2)s1.CCC(=O)c1cc2nc(-c3ncccc3O)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1OC.CCOC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCOC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CNC(=O)c1cnc2c(c1)nc(-c1ccc(Cl)s1)n2[C@H]1CCC[C@@H](NC(=O)c2ccc(C)s2)C1
• InChI: InChI=1S/C29H31N3O4S.C29H27N3O3S.2C28H29N3O3S.C24H24ClN5O2S2/c1-4-23(33)20-15-21-22(16-26(20)36-3)32(29(31-21)28-24(34)9-6-12-30-28)19-8-5-7-18(13-19)14-25(35)27-11-10-17(2)37-27;1-3-22-12-14-27(36-22)26(33)17-19-8-7-9-21(16-19)32-25-13-11-20(29(34)35-4-2)18-24(25)31-28(32)23-10-5-6-15-30-23;2*1-3-34-28(33)20-11-12-24-23(17-20)30-27(22-9-4-5-14-29-22)31(24)21-8-6-7-19(15-21)16-25(32)26-13-10-18(2)35-26;1-13-6-7-19(33-13)24(32)28-15-4-3-5-16(11-15)30-21-17(10-14(12-27-21)23(31)26-2)29-22(30)18-8-9-20(25)34-18/h6,9-12,15-16,18-19,34H,4-5,7-8,13-14H2,1-3H3;1,5-6,10-15,18-19,21H,4,7-9,16-17H2,2H3;2*4-5,9-14,17,19,21H,3,6-8,15-16H2,1-2H3;6-10,12,15-16H,3-5,11H2,1-2H3,(H,26,31)(H,28,32)/t18-,19+;3*19-,21+;15-,16+/m11111/s1
• InChIKey: OYNAFTJEDDKQLZ-RHDNSWSTSA-N
• XLogP: 31.86
• TPSA: 405.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 36
• Rotatable Bonds: 34
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2504.60
LogP ≤ 5	31.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-methyl-3-[(1S,3R)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide;ethyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;bis(ethyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate);1-[2-(3-hydroxy-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?

The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-methyl-3-[(1S,3R)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide;ethyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;bis(ethyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate);1-[2-(3-hydroxy-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one (CID 167639468) is 2-(5-chlorothiophen-2-yl)-N-methyl-3-[(1S,3R)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide;ethyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;bis(ethyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate);1-[2-(3-hydroxy-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one.

What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-methyl-3-[(1S,3R)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide;ethyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;bis(ethyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate);1-[2-(3-hydroxy-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?

The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-methyl-3-[(1S,3R)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide;ethyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;bis(ethyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate);1-[2-(3-hydroxy-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one is C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ccccn4)nc4cc(C(=O)OCC)ccc43)C2)s1.CCC(=O)c1cc2nc(-c3ncccc3O)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1OC.CCOC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCOC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CNC(=O)c1cnc2c(c1)nc(-c1ccc(Cl)s1)n2[C@H]1CCC[C@@H](NC(=O)c2ccc(C)s2)C1.

What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-methyl-3-[(1S,3R)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide;ethyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;bis(ethyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate);1-[2-(3-hydroxy-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?

The InChIKey is OYNAFTJEDDKQLZ-RHDNSWSTSA-N. The full InChI is InChI=1S/C29H31N3O4S.C29H27N3O3S.2C28H29N3O3S.C24H24ClN5O2S2/c1-4-23(33)20-15-21-22(16-26(20)36-3)32(29(31-21)28-24(34)9-6-12-30-28)19-8-5-7-18(13-19)14-25(35)27-11-10-17(2)37-27;1-3-22-12-14-27(36-22)26(33)17-19-8-7-9-21(16-19)32-25-13-11-20(29(34)35-4-2)18-24(25)31-28(32)23-10-5-6-15-30-23;2*1-3-34-28(33)20-11-12-24-23(17-20)30-27(22-9-4-5-14-29-22)31(24)21-8-6-7-19(15-21)16-25(32)26-13-10-18(2)35-26;1-13-6-7-19(33-13)24(32)28-15-4-3-5-16(11-15)30-21-17(10-14(12-27-21)23(31)26-2)29-22(30)18-8-9-20(25)34-18/h6,9-12,15-16,18-19,34H,4-5,7-8,13-14H2,1-3H3;1,5-6,10-15,18-19,21H,4,7-9,16-17H2,2H3;2*4-5,9-14,17,19,21H,3,6-8,15-16H2,1-2H3;6-10,12,15-16H,3-5,11H2,1-2H3,(H,26,31)(H,28,32)/t18-,19+;3*19-,21+;15-,16+/m11111/s1.

What are the key properties of 2-(5-chlorothiophen-2-yl)-N-methyl-3-[(1S,3R)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide;ethyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;bis(ethyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate);1-[2-(3-hydroxy-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?

2-(5-chlorothiophen-2-yl)-N-methyl-3-[(1S,3R)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide;ethyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;bis(ethyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate);1-[2-(3-hydroxy-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one has a molecular weight of 2504.60 g/mol, XLogP of 31.86, 34 rotatable bonds, 3 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chlorothiophen-2-yl)-N-methyl-3-[(1S,3R)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]imidazo[4,5-b]pyridine-6-carboxamide;ethyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;bis(ethyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate);1-[2-(3-hydroxy-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one is sourced from PubChem (CID 167639468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).