5-[1-[3-[4-[2-[2-[5-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3H-benzimidazol-5-yl]triazol-1-yl]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide

C45H44N10O5S — CID 177170574

About 5-[1-[3-[4-[2-[2-[5-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3H-benzimidazol-5-yl]triazol-1-yl]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide

5-[1-[3-[4-[2-[2-[5-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3H-benzimidazol-5-yl]triazol-1-yl]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 177170574) has the molecular formula C45H44N10O5S and a molecular weight of 836.98 g/mol. Its IUPAC name is 5-[1-[3-[4-[2-[2-[5-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3H-benzimidazol-5-yl]triazol-1-yl]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[1-[3-[4-[2-[2-[5-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3H-benzimidazol-5-yl]triazol-1-yl]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 177170574
• Molecular Formula: C45H44N10O5S
• Molecular Weight: 836.98 g/mol
• Exact Mass: 836.32
• IUPAC Name: 5-[1-[3-[4-[2-[2-[5-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3H-benzimidazol-5-yl]triazol-1-yl]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide
• SMILES: CN(C)C(=O)c1cc2cc(C3=CCCN(C(=O)Cc4nc5ccc(-c6cn(CCC(=O)N7CCC=C(c8cnc9sc(C(=O)N(C)C)cc9c8)C7)nn6)cc5[nH]4)C3)ccc2o1
• InChI: InChI=1S/C45H44N10O5S/c1-51(2)44(58)38-20-31-17-27(10-12-37(31)60-38)29-7-5-15-54(24-29)42(57)22-40-47-34-11-9-28(19-35(34)48-40)36-26-55(50-49-36)16-13-41(56)53-14-6-8-30(25-53)33-18-32-21-39(45(59)52(3)4)61-43(32)46-23-33/h7-12,17-21,23,26H,5-6,13-16,22,24-25H2,1-4H3,(H,47,48)
• InChIKey: UMFZPKYIMKVXLI-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 166.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.98
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-[4-[2-[2-[5-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3H-benzimidazol-5-yl]triazol-1-yl]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 5-[1-[3-[4-[2-[2-[5-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3H-benzimidazol-5-yl]triazol-1-yl]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide (CID 177170574) is 5-[1-[3-[4-[2-[2-[5-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3H-benzimidazol-5-yl]triazol-1-yl]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 5-[1-[3-[4-[2-[2-[5-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3H-benzimidazol-5-yl]triazol-1-yl]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 5-[1-[3-[4-[2-[2-[5-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3H-benzimidazol-5-yl]triazol-1-yl]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide is CN(C)C(=O)c1cc2cc(C3=CCCN(C(=O)Cc4nc5ccc(-c6cn(CCC(=O)N7CCC=C(c8cnc9sc(C(=O)N(C)C)cc9c8)C7)nn6)cc5[nH]4)C3)ccc2o1.

What is the InChIKey of 5-[1-[3-[4-[2-[2-[5-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3H-benzimidazol-5-yl]triazol-1-yl]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is UMFZPKYIMKVXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44N10O5S/c1-51(2)44(58)38-20-31-17-27(10-12-37(31)60-38)29-7-5-15-54(24-29)42(57)22-40-47-34-11-9-28(19-35(34)48-40)36-26-55(50-49-36)16-13-41(56)53-14-6-8-30(25-53)33-18-32-21-39(45(59)52(3)4)61-43(32)46-23-33/h7-12,17-21,23,26H,5-6,13-16,22,24-25H2,1-4H3,(H,47,48).

What are the key properties of 5-[1-[3-[4-[2-[2-[5-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3H-benzimidazol-5-yl]triazol-1-yl]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide?

5-[1-[3-[4-[2-[2-[5-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3H-benzimidazol-5-yl]triazol-1-yl]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 836.98 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[3-[4-[2-[2-[5-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3H-benzimidazol-5-yl]triazol-1-yl]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 177170574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).