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

C26H33ClN2O2S — CID 4692027

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

N-[3-(azepane-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide (PubChem CID 4692027) has the molecular formula C26H33ClN2O2S and a molecular weight of 473.08 g/mol. Its IUPAC name is N-[3-(azepane-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide.

Molecular Properties

• Compound Name: N-[3-(azepane-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide
• PubChem CID: 4692027
• Molecular Formula: C26H33ClN2O2S
• Molecular Weight: 473.08 g/mol
• Exact Mass: 472.20
• IUPAC Name: N-[3-(azepane-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide
• SMILES: CC(C)(C)C1CCc2c(sc(NC(=O)c3cccc(Cl)c3)c2C(=O)N2CCCCCC2)C1
• InChI: InChI=1S/C26H33ClN2O2S/c1-26(2,3)18-11-12-20-21(16-18)32-24(28-23(30)17-9-8-10-19(27)15-17)22(20)25(31)29-13-6-4-5-7-14-29/h8-10,15,18H,4-7,11-14,16H2,1-3H3,(H,28,30)
• InChIKey: SKRCOWXYVVEHCM-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.08
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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]-3-chlorobenzamide?

The IUPAC name of N-[3-(azepane-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide (CID 4692027) is N-[3-(azepane-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide.

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

The canonical SMILES for N-[3-(azepane-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide is CC(C)(C)C1CCc2c(sc(NC(=O)c3cccc(Cl)c3)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]-3-chlorobenzamide?

The InChIKey is SKRCOWXYVVEHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O2S/c1-26(2,3)18-11-12-20-21(16-18)32-24(28-23(30)17-9-8-10-19(27)15-17)22(20)25(31)29-13-6-4-5-7-14-29/h8-10,15,18H,4-7,11-14,16H2,1-3H3,(H,28,30).

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

N-[3-(azepane-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide has a molecular weight of 473.08 g/mol, XLogP of 6.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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]-3-chlorobenzamide is sourced from PubChem (CID 4692027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).