1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propane-1,2-dione;1-[2-(1-methylimidazol-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propane-1,2-dione);1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one

C139H137N17O13S5 — CID 167561813

About 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propane-1,2-dione;1-[2-(1-methylimidazol-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propane-1,2-dione);1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one

1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propane-1,2-dione;1-[2-(1-methylimidazol-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propane-1,2-dione);1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one (PubChem CID 167561813) has the molecular formula C139H137N17O13S5 and a molecular weight of 2414.07 g/mol. Its IUPAC name is 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propane-1,2-dione;1-[2-(1-methylimidazol-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propane-1,2-dione);1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propane-1,2-dione;1-[2-(1-methylimidazol-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propane-1,2-dione);1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one
• PubChem CID: 167561813
• Molecular Formula: C139H137N17O13S5
• Molecular Weight: 2414.07 g/mol
• Exact Mass: 2411.92
• IUPAC Name: 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propane-1,2-dione;1-[2-(1-methylimidazol-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propane-1,2-dione);1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one
• SMILES: C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ccccn4)nc4cc(C(=O)C(C)=O)ccc43)C2)s1.CC(=O)C(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CC(=O)C(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccncn1)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1nccn1C)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1
• InChI: InChI=1S/C29H25N3O3S.2C28H27N3O3S.C27H30N4O2S.C27H28N4O2S/c1-3-22-11-13-27(36-22)26(34)16-19-7-6-8-21(15-19)32-25-12-10-20(28(35)18(2)33)17-24(25)31-29(32)23-9-4-5-14-30-23;2*1-17-9-12-26(35-17)25(33)15-19-6-5-7-21(14-19)31-24-11-10-20(27(34)18(2)32)16-23(24)30-28(31)22-8-3-4-13-29-22;1-4-23(32)19-9-10-22-21(16-19)29-27(26-28-12-13-30(26)3)31(22)20-7-5-6-18(14-20)15-24(33)25-11-8-17(2)34-25;1-3-24(32)19-8-9-23-22(15-19)30-27(21-11-12-28-16-29-21)31(23)20-6-4-5-18(13-20)14-25(33)26-10-7-17(2)34-26/h1,4-5,9-14,17,19,21H,6-8,15-16H2,2H3;2*3-4,8-13,16,19,21H,5-7,14-15H2,1-2H3;8-13,16,18,20H,4-7,14-15H2,1-3H3;7-12,15-16,18,20H,3-6,13-14H2,1-2H3/t3*19-,21+;2*18-,20+/m11111/s1
• InChIKey: DTIKWJRLDMMSOA-UDYHHVPRSA-N
• XLogP: 31.27
• TPSA: 393.28 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 35
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2414.07
LogP ≤ 5	31.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propane-1,2-dione;1-[2-(1-methylimidazol-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propane-1,2-dione);1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one?

The IUPAC name of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propane-1,2-dione;1-[2-(1-methylimidazol-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propane-1,2-dione);1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one (CID 167561813) is 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propane-1,2-dione;1-[2-(1-methylimidazol-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propane-1,2-dione);1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one.

What is the SMILES notation for 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propane-1,2-dione;1-[2-(1-methylimidazol-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propane-1,2-dione);1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one?

The canonical SMILES for 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propane-1,2-dione;1-[2-(1-methylimidazol-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propane-1,2-dione);1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one is C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ccccn4)nc4cc(C(=O)C(C)=O)ccc43)C2)s1.CC(=O)C(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CC(=O)C(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccncn1)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1nccn1C)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.

What is the InChIKey of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propane-1,2-dione;1-[2-(1-methylimidazol-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propane-1,2-dione);1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one?

The InChIKey is DTIKWJRLDMMSOA-UDYHHVPRSA-N. The full InChI is InChI=1S/C29H25N3O3S.2C28H27N3O3S.C27H30N4O2S.C27H28N4O2S/c1-3-22-11-13-27(36-22)26(34)16-19-7-6-8-21(15-19)32-25-12-10-20(28(35)18(2)33)17-24(25)31-29(32)23-9-4-5-14-30-23;2*1-17-9-12-26(35-17)25(33)15-19-6-5-7-21(14-19)31-24-11-10-20(27(34)18(2)32)16-23(24)30-28(31)22-8-3-4-13-29-22;1-4-23(32)19-9-10-22-21(16-19)29-27(26-28-12-13-30(26)3)31(22)20-7-5-6-18(14-20)15-24(33)25-11-8-17(2)34-25;1-3-24(32)19-8-9-23-22(15-19)30-27(21-11-12-28-16-29-21)31(23)20-6-4-5-18(13-20)14-25(33)26-10-7-17(2)34-26/h1,4-5,9-14,17,19,21H,6-8,15-16H2,2H3;2*3-4,8-13,16,19,21H,5-7,14-15H2,1-2H3;8-13,16,18,20H,4-7,14-15H2,1-3H3;7-12,15-16,18,20H,3-6,13-14H2,1-2H3/t3*19-,21+;2*18-,20+/m11111/s1.

What are the key properties of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propane-1,2-dione;1-[2-(1-methylimidazol-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propane-1,2-dione);1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one?

1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propane-1,2-dione;1-[2-(1-methylimidazol-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propane-1,2-dione);1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one has a molecular weight of 2414.07 g/mol, XLogP of 31.27, 35 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propane-1,2-dione;1-[2-(1-methylimidazol-2-yl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propane-1,2-dione);1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyrimidin-4-ylbenzimidazol-5-yl]propan-1-one is sourced from PubChem (CID 167561813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).