N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide;hydrochloride

C24H31ClN2O2S — CID 52988461

About N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide;hydrochloride

N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide;hydrochloride (PubChem CID 52988461) has the molecular formula C24H31ClN2O2S and a molecular weight of 447.04 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide;hydrochloride
• PubChem CID: 52988461
• Molecular Formula: C24H31ClN2O2S
• Molecular Weight: 447.04 g/mol
• Exact Mass: 446.18
• IUPAC Name: N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide;hydrochloride
• SMILES: Cc1ccc2c(C)c(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1C.Cl
• InChI: InChI=1S/C24H30N2O2S.ClH/c1-16-10-11-19-18(3)23(28-22(19)17(16)2)24(27)25-15-20(21-9-8-14-29-21)26-12-6-4-5-7-13-26;/h8-11,14,20H,4-7,12-13,15H2,1-3H3,(H,25,27);1H
• InChIKey: CWQXFLNWJRLBKN-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 45.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.04
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide;hydrochloride?

The IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide;hydrochloride (CID 52988461) is N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide;hydrochloride.

What is the SMILES notation for N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide;hydrochloride?

The canonical SMILES for N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide;hydrochloride is Cc1ccc2c(C)c(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1C.Cl.

What is the InChIKey of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide;hydrochloride?

The InChIKey is CWQXFLNWJRLBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2S.ClH/c1-16-10-11-19-18(3)23(28-22(19)17(16)2)24(27)25-15-20(21-9-8-14-29-21)26-12-6-4-5-7-13-26;/h8-11,14,20H,4-7,12-13,15H2,1-3H3,(H,25,27);1H.

What are the key properties of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide;hydrochloride?

N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide;hydrochloride has a molecular weight of 447.04 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide;hydrochloride is sourced from PubChem (CID 52988461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).