N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide

C21H19N5O3S3 — CID 10696272

About N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide

N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide (PubChem CID 10696272) has the molecular formula C21H19N5O3S3 and a molecular weight of 485.62 g/mol. Its IUPAC name is N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide
• PubChem CID: 10696272
• Molecular Formula: C21H19N5O3S3
• Molecular Weight: 485.62 g/mol
• Exact Mass: 485.07
• IUPAC Name: N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide
• SMILES: CSc1nccc(-c2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C#N)c4)C3=O)s2)n1
• InChI: InChI=1S/C21H19N5O3S3/c1-30-21-23-9-7-16(24-21)18-5-6-19(31-18)32(28,29)25-17-8-10-26(20(17)27)13-15-4-2-3-14(11-15)12-22/h2-7,9,11,17,25H,8,10,13H2,1H3/t17-/m0/s1
• InChIKey: PTYULQYZVJMLHX-KRWDZBQOSA-N
• XLogP: 2.88
• TPSA: 116.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.62
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide?

The IUPAC name of N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide (CID 10696272) is N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide.

What is the SMILES notation for N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide?

The canonical SMILES for N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide is CSc1nccc(-c2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C#N)c4)C3=O)s2)n1.

What is the InChIKey of N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide?

The InChIKey is PTYULQYZVJMLHX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19N5O3S3/c1-30-21-23-9-7-16(24-21)18-5-6-19(31-18)32(28,29)25-17-8-10-26(20(17)27)13-15-4-2-3-14(11-15)12-22/h2-7,9,11,17,25H,8,10,13H2,1H3/t17-/m0/s1.

What are the key properties of N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide?

N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide has a molecular weight of 485.62 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 10696272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).