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

C23H18N4OS — CID 18229502

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

N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-cyanobenzamide (PubChem CID 18229502) has the molecular formula C23H18N4OS and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-cyanobenzamide.

Molecular Properties

• Compound Name: N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-cyanobenzamide
• PubChem CID: 18229502
• Molecular Formula: C23H18N4OS
• Molecular Weight: 398.49 g/mol
• Exact Mass: 398.12
• IUPAC Name: N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-cyanobenzamide
• SMILES: N#Cc1cccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4[nH]2)CCCC3)c1
• InChI: InChI=1S/C23H18N4OS/c24-13-14-6-5-7-15(12-14)22(28)27-23-20(16-8-1-4-11-19(16)29-23)21-25-17-9-2-3-10-18(17)26-21/h2-3,5-7,9-10,12H,1,4,8,11H2,(H,25,26)(H,27,28)
• InChIKey: ICBPZZSDYIHXSO-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 81.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.49
LogP ≤ 5	5.29
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-cyanobenzamide?

The IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-cyanobenzamide (CID 18229502) is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-cyanobenzamide.

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

The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-cyanobenzamide is N#Cc1cccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4[nH]2)CCCC3)c1.

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

The InChIKey is ICBPZZSDYIHXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4OS/c24-13-14-6-5-7-15(12-14)22(28)27-23-20(16-8-1-4-11-19(16)29-23)21-25-17-9-2-3-10-18(17)26-21/h2-3,5-7,9-10,12H,1,4,8,11H2,(H,25,26)(H,27,28).

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

N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-cyanobenzamide has a molecular weight of 398.49 g/mol, XLogP of 5.29, 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-cyanobenzamide is sourced from PubChem (CID 18229502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).