bis(ethyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate);1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-hydroxy-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;bis(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)

C144H149N15O18S5 — CID 167583080

About bis(ethyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate);1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-hydroxy-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;bis(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)

bis(ethyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate);1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-hydroxy-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;bis(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 167583080) has the molecular formula C144H149N15O18S5 and a molecular weight of 2538.20 g/mol. Its IUPAC name is bis(ethyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate);1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-hydroxy-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;bis(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: bis(ethyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate);1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-hydroxy-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;bis(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: 167583080
• Molecular Formula: C144H149N15O18S5
• Molecular Weight: 2538.20 g/mol
• Exact Mass: 2535.98
• IUPAC Name: bis(ethyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate);1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-hydroxy-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;bis(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(-c4ncccc4O)nc4cc(C(=O)CC)c(OC)cc43)C2)s1.CCC(=O)c1cc2nc(-c3ncccc3O)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1OC.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
• InChI: InChI=1S/C30H29N3O4S.2C29H31N3O4S.2C28H29N3O3S/c1-4-20-11-12-28(38-20)26(36)15-18-8-6-9-19(14-18)33-23-17-27(37-3)21(24(34)5-2)16-22(23)32-30(33)29-25(35)10-7-13-31-29;2*1-4-23(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;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/h1,7,10-13,16-19,35H,5-6,8-9,14-15H2,2-3H3;2*6,9-12,15-16,18-19,34H,4-5,7-8,13-14H2,1-3H3;2*4-5,9-14,17,19,21H,3,6-8,15-16H2,1-2H3/t3*18-,19+;2*19-,21+/m11111/s1
• InChIKey: HLBJGYYPHDMPDM-XAPBYXJJSA-N
• XLogP: 33.31
• TPSA: 431.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 38
• Rotatable Bonds: 38
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2538.20
LogP ≤ 5	33.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(ethyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate);1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-hydroxy-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;bis(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 bis(ethyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate);1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-hydroxy-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;bis(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 167583080) is bis(ethyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate);1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-hydroxy-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;bis(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 bis(ethyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate);1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-hydroxy-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;bis(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 bis(ethyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate);1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-hydroxy-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;bis(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(-c4ncccc4O)nc4cc(C(=O)CC)c(OC)cc43)C2)s1.CCC(=O)c1cc2nc(-c3ncccc3O)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1OC.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.

What is the InChIKey of bis(ethyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate);1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-hydroxy-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;bis(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 HLBJGYYPHDMPDM-XAPBYXJJSA-N. The full InChI is InChI=1S/C30H29N3O4S.2C29H31N3O4S.2C28H29N3O3S/c1-4-20-11-12-28(38-20)26(36)15-18-8-6-9-19(14-18)33-23-17-27(37-3)21(24(34)5-2)16-22(23)32-30(33)29-25(35)10-7-13-31-29;2*1-4-23(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;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/h1,7,10-13,16-19,35H,5-6,8-9,14-15H2,2-3H3;2*6,9-12,15-16,18-19,34H,4-5,7-8,13-14H2,1-3H3;2*4-5,9-14,17,19,21H,3,6-8,15-16H2,1-2H3/t3*18-,19+;2*19-,21+/m11111/s1.

What are the key properties of bis(ethyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate);1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-hydroxy-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;bis(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)?

bis(ethyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate);1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-hydroxy-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;bis(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 2538.20 g/mol, XLogP of 33.31, 38 rotatable bonds, 3 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for bis(ethyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate);1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-hydroxy-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;bis(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 167583080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).