N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide

C23H26N2O3S2 — CID 86948705

About N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide

N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 86948705) has the molecular formula C23H26N2O3S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
• PubChem CID: 86948705
• Molecular Formula: C23H26N2O3S2
• Molecular Weight: 442.61 g/mol
• Exact Mass: 442.14
• IUPAC Name: N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
• SMILES: CC(C)[C@H](NC(=O)c1oc2ccccc2c1CSc1cccs1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H26N2O3S2/c1-15(2)20(23(27)25-11-5-6-12-25)24-22(26)21-17(14-30-19-10-7-13-29-19)16-8-3-4-9-18(16)28-21/h3-4,7-10,13,15,20H,5-6,11-12,14H2,1-2H3,(H,24,26)/t20-/m0/s1
• InChIKey: MYHNLYGBCDLJQV-FQEVSTJZSA-N
• XLogP: 5.16
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.61
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?

The IUPAC name of N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide (CID 86948705) is N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide is CC(C)[C@H](NC(=O)c1oc2ccccc2c1CSc1cccs1)C(=O)N1CCCC1.

What is the InChIKey of N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?

The InChIKey is MYHNLYGBCDLJQV-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N2O3S2/c1-15(2)20(23(27)25-11-5-6-12-25)24-22(26)21-17(14-30-19-10-7-13-29-19)16-8-3-4-9-18(16)28-21/h3-4,7-10,13,15,20H,5-6,11-12,14H2,1-2H3,(H,24,26)/t20-/m0/s1.

What are the key properties of N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?

N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 442.61 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 86948705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).