[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate

C20H19N3O5S — CID 7577845

About [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7577845) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 7577845
• Molecular Formula: C20H19N3O5S
• Molecular Weight: 413.46 g/mol
• Exact Mass: 413.10
• IUPAC Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
• SMILES: N#CCSc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1
• InChI: InChI=1S/C20H19N3O5S/c21-7-9-29-17-6-2-1-5-16(17)22-18(24)13-28-20(26)14-10-19(25)23(11-14)12-15-4-3-8-27-15/h1-6,8,14H,9-13H2,(H,22,24)/t14-/m0/s1
• InChIKey: HBWRDKILSFKRAE-AWEZNQCLSA-N
• XLogP: 2.43
• TPSA: 112.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.46
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate (CID 7577845) is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate is N#CCSc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1.

What is the InChIKey of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?

The InChIKey is HBWRDKILSFKRAE-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19N3O5S/c21-7-9-29-17-6-2-1-5-16(17)22-18(24)13-28-20(26)14-10-19(25)23(11-14)12-15-4-3-8-27-15/h1-6,8,14H,9-13H2,(H,22,24)/t14-/m0/s1.

What are the key properties of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 413.46 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7577845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).