N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide

C23H25N3OS — CID 55445782

About N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide

N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 55445782) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 55445782
• Molecular Formula: C23H25N3OS
• Molecular Weight: 391.54 g/mol
• Exact Mass: 391.17
• IUPAC Name: N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide
• SMILES: O=C(Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2)C1CC2CCC1C2
• InChI: InChI=1S/C23H25N3OS/c27-22(16-12-13-9-10-14(16)11-13)26-23-20(15-5-1-4-8-19(15)28-23)21-24-17-6-2-3-7-18(17)25-21/h2-3,6-7,13-14,16H,1,4-5,8-12H2,(H,24,25)(H,26,27)
• InChIKey: SIRSJJFAYXYWMZ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 57.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.54
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide (CID 55445782) is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2)C1CC2CCC1C2.

What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide?

The InChIKey is SIRSJJFAYXYWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS/c27-22(16-12-13-9-10-14(16)11-13)26-23-20(15-5-1-4-8-19(15)28-23)21-24-17-6-2-3-7-18(17)25-21/h2-3,6-7,13-14,16H,1,4-5,8-12H2,(H,24,25)(H,26,27).

What are the key properties of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide?

N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 391.54 g/mol, XLogP of 5.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 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]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 55445782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).