N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide;hydrochloride

C24H29ClN2O3S — CID 146052473

About N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide;hydrochloride

N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide;hydrochloride (PubChem CID 146052473) has the molecular formula C24H29ClN2O3S and a molecular weight of 461.03 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide;hydrochloride
• PubChem CID: 146052473
• Molecular Formula: C24H29ClN2O3S
• Molecular Weight: 461.03 g/mol
• Exact Mass: 460.16
• IUPAC Name: N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide;hydrochloride
• SMILES: Cc1cc(C)c2oc(C(=O)NCC(c3cccs3)N3CCCCCC3)cc(=O)c2c1.Cl
• InChI: InChI=1S/C24H28N2O3S.ClH/c1-16-12-17(2)23-18(13-16)20(27)14-21(29-23)24(28)25-15-19(22-8-7-11-30-22)26-9-5-3-4-6-10-26;/h7-8,11-14,19H,3-6,9-10,15H2,1-2H3,(H,25,28);1H
• InChIKey: BCKXXXOMPNQWSQ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.03
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide;hydrochloride?

The IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide;hydrochloride (CID 146052473) is N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide;hydrochloride.

What is the SMILES notation for N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide;hydrochloride?

The canonical SMILES for N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide;hydrochloride is Cc1cc(C)c2oc(C(=O)NCC(c3cccs3)N3CCCCCC3)cc(=O)c2c1.Cl.

What is the InChIKey of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide;hydrochloride?

The InChIKey is BCKXXXOMPNQWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S.ClH/c1-16-12-17(2)23-18(13-16)20(27)14-21(29-23)24(28)25-15-19(22-8-7-11-30-22)26-9-5-3-4-6-10-26;/h7-8,11-14,19H,3-6,9-10,15H2,1-2H3,(H,25,28);1H.

What are the key properties of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide;hydrochloride?

N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide;hydrochloride has a molecular weight of 461.03 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide;hydrochloride is sourced from PubChem (CID 146052473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).