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

C23H19N3O3S — CID 55965737

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

N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-4-carboxamide (PubChem CID 55965737) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-4-carboxamide
• PubChem CID: 55965737
• Molecular Formula: C23H19N3O3S
• Molecular Weight: 417.49 g/mol
• Exact Mass: 417.11
• IUPAC Name: N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-4-carboxamide
• SMILES: O=C(Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2)c1cccc2c1OCO2
• InChI: InChI=1S/C23H19N3O3S/c27-22(14-7-5-10-17-20(14)29-12-28-17)26-23-19(13-6-1-4-11-18(13)30-23)21-24-15-8-2-3-9-16(15)25-21/h2-3,5,7-10H,1,4,6,11-12H2,(H,24,25)(H,26,27)
• InChIKey: AEYYTUMINOLVBT-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 76.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.49
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-4-carboxamide (CID 55965737) is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-4-carboxamide.

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

The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-4-carboxamide is O=C(Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2)c1cccc2c1OCO2.

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

The InChIKey is AEYYTUMINOLVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c27-22(14-7-5-10-17-20(14)29-12-28-17)26-23-19(13-6-1-4-11-18(13)30-23)21-24-15-8-2-3-9-16(15)25-21/h2-3,5,7-10H,1,4,6,11-12H2,(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]-1,3-benzodioxole-4-carboxamide?

N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-4-carboxamide has a molecular weight of 417.49 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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]-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 55965737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).