5-methyl-N-[(1R,3S)-3-[5-propanoyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)benzimidazol-1-yl]cyclohexyl]thiophene-2-carboxamide

C30H33N3O2S2 — CID 167532900

About 5-methyl-N-[(1R,3S)-3-[5-propanoyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)benzimidazol-1-yl]cyclohexyl]thiophene-2-carboxamide

5-methyl-N-[(1R,3S)-3-[5-propanoyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)benzimidazol-1-yl]cyclohexyl]thiophene-2-carboxamide (PubChem CID 167532900) has the molecular formula C30H33N3O2S2 and a molecular weight of 531.75 g/mol. Its IUPAC name is 5-methyl-N-[(1R,3S)-3-[5-propanoyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)benzimidazol-1-yl]cyclohexyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-N-[(1R,3S)-3-[5-propanoyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)benzimidazol-1-yl]cyclohexyl]thiophene-2-carboxamide
• PubChem CID: 167532900
• Molecular Formula: C30H33N3O2S2
• Molecular Weight: 531.75 g/mol
• Exact Mass: 531.20
• IUPAC Name: 5-methyl-N-[(1R,3S)-3-[5-propanoyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)benzimidazol-1-yl]cyclohexyl]thiophene-2-carboxamide
• SMILES: CCC(=O)c1ccc2c(c1)nc(-c1csc3c1CCCC3)n2[C@H]1CCC[C@@H](NC(=O)c2ccc(C)s2)C1
• InChI: InChI=1S/C30H33N3O2S2/c1-3-26(34)19-12-13-25-24(15-19)32-29(23-17-36-27-10-5-4-9-22(23)27)33(25)21-8-6-7-20(16-21)31-30(35)28-14-11-18(2)37-28/h11-15,17,20-21H,3-10,16H2,1-2H3,(H,31,35)/t20-,21+/m1/s1
• InChIKey: KCBDHCDAUJEGKO-RTWAWAEBSA-N
• XLogP: 7.52
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.75
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(1R,3S)-3-[5-propanoyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)benzimidazol-1-yl]cyclohexyl]thiophene-2-carboxamide?

The IUPAC name of 5-methyl-N-[(1R,3S)-3-[5-propanoyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)benzimidazol-1-yl]cyclohexyl]thiophene-2-carboxamide (CID 167532900) is 5-methyl-N-[(1R,3S)-3-[5-propanoyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)benzimidazol-1-yl]cyclohexyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-methyl-N-[(1R,3S)-3-[5-propanoyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)benzimidazol-1-yl]cyclohexyl]thiophene-2-carboxamide?

The canonical SMILES for 5-methyl-N-[(1R,3S)-3-[5-propanoyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)benzimidazol-1-yl]cyclohexyl]thiophene-2-carboxamide is CCC(=O)c1ccc2c(c1)nc(-c1csc3c1CCCC3)n2[C@H]1CCC[C@@H](NC(=O)c2ccc(C)s2)C1.

What is the InChIKey of 5-methyl-N-[(1R,3S)-3-[5-propanoyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)benzimidazol-1-yl]cyclohexyl]thiophene-2-carboxamide?

The InChIKey is KCBDHCDAUJEGKO-RTWAWAEBSA-N. The full InChI is InChI=1S/C30H33N3O2S2/c1-3-26(34)19-12-13-25-24(15-19)32-29(23-17-36-27-10-5-4-9-22(23)27)33(25)21-8-6-7-20(16-21)31-30(35)28-14-11-18(2)37-28/h11-15,17,20-21H,3-10,16H2,1-2H3,(H,31,35)/t20-,21+/m1/s1.

What are the key properties of 5-methyl-N-[(1R,3S)-3-[5-propanoyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)benzimidazol-1-yl]cyclohexyl]thiophene-2-carboxamide?

5-methyl-N-[(1R,3S)-3-[5-propanoyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)benzimidazol-1-yl]cyclohexyl]thiophene-2-carboxamide has a molecular weight of 531.75 g/mol, XLogP of 7.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-[(1R,3S)-3-[5-propanoyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)benzimidazol-1-yl]cyclohexyl]thiophene-2-carboxamide is sourced from PubChem (CID 167532900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).