N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

C23H28N2O2S — CID 35579887

About N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide (PubChem CID 35579887) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• PubChem CID: 35579887
• Molecular Formula: C23H28N2O2S
• Molecular Weight: 396.56 g/mol
• Exact Mass: 396.19
• IUPAC Name: N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• SMILES: Cc1ccc2oc(C(=O)NC[C@H](c3cccs3)N3CCCCCC3)c(C)c2c1
• InChI: InChI=1S/C23H28N2O2S/c1-16-9-10-20-18(14-16)17(2)22(27-20)23(26)24-15-19(21-8-7-13-28-21)25-11-5-3-4-6-12-25/h7-10,13-14,19H,3-6,11-12,15H2,1-2H3,(H,24,26)/t19-/m1/s1
• InChIKey: WPEQMQSKWGIJPC-LJQANCHMSA-N
• XLogP: 5.46
• TPSA: 45.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.56
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide?

The IUPAC name of N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide (CID 35579887) is N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide is Cc1ccc2oc(C(=O)NC[C@H](c3cccs3)N3CCCCCC3)c(C)c2c1.

What is the InChIKey of N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide?

The InChIKey is WPEQMQSKWGIJPC-LJQANCHMSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-16-9-10-20-18(14-16)17(2)22(27-20)23(26)24-15-19(21-8-7-13-28-21)25-11-5-3-4-6-12-25/h7-10,13-14,19H,3-6,11-12,15H2,1-2H3,(H,24,26)/t19-/m1/s1.

What are the key properties of N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide?

N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide has a molecular weight of 396.56 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 35579887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).