N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylthiophene-2-carboxamide

C21H19N3OS2 — CID 2511423

About N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylthiophene-2-carboxamide

N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylthiophene-2-carboxamide (PubChem CID 2511423) has the molecular formula C21H19N3OS2 and a molecular weight of 393.54 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylthiophene-2-carboxamide
• PubChem CID: 2511423
• Molecular Formula: C21H19N3OS2
• Molecular Weight: 393.54 g/mol
• Exact Mass: 393.10
• IUPAC Name: N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylthiophene-2-carboxamide
• SMILES: Cc1ccsc1C(=O)Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2
• InChI: InChI=1S/C21H19N3OS2/c1-12-10-11-26-18(12)20(25)24-21-17(13-6-2-5-9-16(13)27-21)19-22-14-7-3-4-8-15(14)23-19/h3-4,7-8,10-11H,2,5-6,9H2,1H3,(H,22,23)(H,24,25)
• InChIKey: XPPGYHVGCNSEBH-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 57.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.54
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylthiophene-2-carboxamide?

The IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylthiophene-2-carboxamide (CID 2511423) is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylthiophene-2-carboxamide.

What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylthiophene-2-carboxamide?

The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylthiophene-2-carboxamide is Cc1ccsc1C(=O)Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2.

What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylthiophene-2-carboxamide?

The InChIKey is XPPGYHVGCNSEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS2/c1-12-10-11-26-18(12)20(25)24-21-17(13-6-2-5-9-16(13)27-21)19-22-14-7-3-4-8-15(14)23-19/h3-4,7-8,10-11H,2,5-6,9H2,1H3,(H,22,23)(H,24,25).

What are the key properties of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylthiophene-2-carboxamide?

N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylthiophene-2-carboxamide has a molecular weight of 393.54 g/mol, XLogP of 5.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 2511423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).