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

C21H24N2O2S — CID 35579101

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

3,5-dimethyl-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide (PubChem CID 35579101) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 3,5-dimethyl-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-dimethyl-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide
• PubChem CID: 35579101
• Molecular Formula: C21H24N2O2S
• Molecular Weight: 368.50 g/mol
• Exact Mass: 368.16
• IUPAC Name: 3,5-dimethyl-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide
• SMILES: Cc1ccc2oc(C(=O)NC[C@@H](c3cccs3)N3CCCC3)c(C)c2c1
• InChI: InChI=1S/C21H24N2O2S/c1-14-7-8-18-16(12-14)15(2)20(25-18)21(24)22-13-17(19-6-5-11-26-19)23-9-3-4-10-23/h5-8,11-12,17H,3-4,9-10,13H2,1-2H3,(H,22,24)/t17-/m0/s1
• InChIKey: DKNBTAPJKNEOKV-KRWDZBQOSA-N
• XLogP: 4.68
• TPSA: 45.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.50
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3,5-dimethyl-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide (CID 35579101) is 3,5-dimethyl-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide.

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

The canonical SMILES for 3,5-dimethyl-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide is Cc1ccc2oc(C(=O)NC[C@@H](c3cccs3)N3CCCC3)c(C)c2c1.

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

The InChIKey is DKNBTAPJKNEOKV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-14-7-8-18-16(12-14)15(2)20(25-18)21(24)22-13-17(19-6-5-11-26-19)23-9-3-4-10-23/h5-8,11-12,17H,3-4,9-10,13H2,1-2H3,(H,22,24)/t17-/m0/s1.

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

3,5-dimethyl-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide has a molecular weight of 368.50 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 35579101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).