1-[2-[5-carbamoyl-2-(4-methoxy-2-methyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-(4-methoxy-2-methyl-6,7-dihydro-1-benzothiophen-3-yl)benzimidazole-5-carboxamide

C38H34N6O4S2 — CID 155577504

About 1-[2-[5-carbamoyl-2-(4-methoxy-2-methyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-(4-methoxy-2-methyl-6,7-dihydro-1-benzothiophen-3-yl)benzimidazole-5-carboxamide

1-[2-[5-carbamoyl-2-(4-methoxy-2-methyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-(4-methoxy-2-methyl-6,7-dihydro-1-benzothiophen-3-yl)benzimidazole-5-carboxamide (PubChem CID 155577504) has the molecular formula C38H34N6O4S2 and a molecular weight of 702.86 g/mol. Its IUPAC name is 1-[2-[5-carbamoyl-2-(4-methoxy-2-methyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-(4-methoxy-2-methyl-6,7-dihydro-1-benzothiophen-3-yl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[5-carbamoyl-2-(4-methoxy-2-methyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-(4-methoxy-2-methyl-6,7-dihydro-1-benzothiophen-3-yl)benzimidazole-5-carboxamide
• PubChem CID: 155577504
• Molecular Formula: C38H34N6O4S2
• Molecular Weight: 702.86 g/mol
• Exact Mass: 702.21
• IUPAC Name: 1-[2-[5-carbamoyl-2-(4-methoxy-2-methyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-(4-methoxy-2-methyl-6,7-dihydro-1-benzothiophen-3-yl)benzimidazole-5-carboxamide
• SMILES: COC1=CCCc2sc(C)c(-c3nc4cc(C(N)=O)ccc4n3CCn3c(-c4c(C)sc5cccc(OC)c45)nc4cc(C(N)=O)ccc43)c21
• InChI: InChI=1S/C38H34N6O4S2/c1-19-31(33-27(47-3)7-5-9-29(33)49-19)37-41-23-17-21(35(39)45)11-13-25(23)43(37)15-16-44-26-14-12-22(36(40)46)18-24(26)42-38(44)32-20(2)50-30-10-6-8-28(48-4)34(30)32/h5,7-9,11-14,17-18H,6,10,15-16H2,1-4H3,(H2,39,45)(H2,40,46)
• InChIKey: JRKUHEPCRSLGQA-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 140.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.86
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-carbamoyl-2-(4-methoxy-2-methyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-(4-methoxy-2-methyl-6,7-dihydro-1-benzothiophen-3-yl)benzimidazole-5-carboxamide?

The IUPAC name of 1-[2-[5-carbamoyl-2-(4-methoxy-2-methyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-(4-methoxy-2-methyl-6,7-dihydro-1-benzothiophen-3-yl)benzimidazole-5-carboxamide (CID 155577504) is 1-[2-[5-carbamoyl-2-(4-methoxy-2-methyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-(4-methoxy-2-methyl-6,7-dihydro-1-benzothiophen-3-yl)benzimidazole-5-carboxamide.

What is the SMILES notation for 1-[2-[5-carbamoyl-2-(4-methoxy-2-methyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-(4-methoxy-2-methyl-6,7-dihydro-1-benzothiophen-3-yl)benzimidazole-5-carboxamide?

The canonical SMILES for 1-[2-[5-carbamoyl-2-(4-methoxy-2-methyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-(4-methoxy-2-methyl-6,7-dihydro-1-benzothiophen-3-yl)benzimidazole-5-carboxamide is COC1=CCCc2sc(C)c(-c3nc4cc(C(N)=O)ccc4n3CCn3c(-c4c(C)sc5cccc(OC)c45)nc4cc(C(N)=O)ccc43)c21.

What is the InChIKey of 1-[2-[5-carbamoyl-2-(4-methoxy-2-methyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-(4-methoxy-2-methyl-6,7-dihydro-1-benzothiophen-3-yl)benzimidazole-5-carboxamide?

The InChIKey is JRKUHEPCRSLGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N6O4S2/c1-19-31(33-27(47-3)7-5-9-29(33)49-19)37-41-23-17-21(35(39)45)11-13-25(23)43(37)15-16-44-26-14-12-22(36(40)46)18-24(26)42-38(44)32-20(2)50-30-10-6-8-28(48-4)34(30)32/h5,7-9,11-14,17-18H,6,10,15-16H2,1-4H3,(H2,39,45)(H2,40,46).

What are the key properties of 1-[2-[5-carbamoyl-2-(4-methoxy-2-methyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-(4-methoxy-2-methyl-6,7-dihydro-1-benzothiophen-3-yl)benzimidazole-5-carboxamide?

1-[2-[5-carbamoyl-2-(4-methoxy-2-methyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-(4-methoxy-2-methyl-6,7-dihydro-1-benzothiophen-3-yl)benzimidazole-5-carboxamide has a molecular weight of 702.86 g/mol, XLogP of 7.45, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-carbamoyl-2-(4-methoxy-2-methyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-(4-methoxy-2-methyl-6,7-dihydro-1-benzothiophen-3-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 155577504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).