N-[3-(azepane-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide

C24H32N2O3S — CID 4087834

About N-[3-(azepane-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide

N-[3-(azepane-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (PubChem CID 4087834) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is N-[3-(azepane-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(azepane-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• PubChem CID: 4087834
• Molecular Formula: C24H32N2O3S
• Molecular Weight: 428.60 g/mol
• Exact Mass: 428.21
• IUPAC Name: N-[3-(azepane-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• SMILES: CC(C)(C)C1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)N2CCCCCC2)C1
• InChI: InChI=1S/C24H32N2O3S/c1-24(2,3)16-10-11-17-19(15-16)30-22(25-21(27)18-9-8-14-29-18)20(17)23(28)26-12-6-4-5-7-13-26/h8-9,14,16H,4-7,10-13,15H2,1-3H3,(H,25,27)
• InChIKey: JGDIQDDWBYUTGB-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.60
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepane-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

The IUPAC name of N-[3-(azepane-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (CID 4087834) is N-[3-(azepane-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[3-(azepane-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[3-(azepane-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is CC(C)(C)C1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)N2CCCCCC2)C1.

What is the InChIKey of N-[3-(azepane-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

The InChIKey is JGDIQDDWBYUTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3S/c1-24(2,3)16-10-11-17-19(15-16)30-22(25-21(27)18-9-8-14-29-18)20(17)23(28)26-12-6-4-5-7-13-26/h8-9,14,16H,4-7,10-13,15H2,1-3H3,(H,25,27).

What are the key properties of N-[3-(azepane-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

N-[3-(azepane-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide has a molecular weight of 428.60 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(azepane-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 4087834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).