2-benzylsulfanyl-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide

C23H22FN3OS — CID 9459463

About 2-benzylsulfanyl-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide

2-benzylsulfanyl-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide (PubChem CID 9459463) has the molecular formula C23H22FN3OS and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-benzylsulfanyl-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide
• PubChem CID: 9459463
• Molecular Formula: C23H22FN3OS
• Molecular Weight: 407.51 g/mol
• Exact Mass: 407.15
• IUPAC Name: 2-benzylsulfanyl-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide
• SMILES: Cc1c(C#N)c(NC(=O)CSCc2ccccc2)n(Cc2ccc(F)cc2)c1C
• InChI: InChI=1S/C23H22FN3OS/c1-16-17(2)27(13-18-8-10-20(24)11-9-18)23(21(16)12-25)26-22(28)15-29-14-19-6-4-3-5-7-19/h3-11H,13-15H2,1-2H3,(H,26,28)
• InChIKey: QNYWKSRGTILZCP-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 57.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.51
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide?

The IUPAC name of 2-benzylsulfanyl-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide (CID 9459463) is 2-benzylsulfanyl-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide.

What is the SMILES notation for 2-benzylsulfanyl-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide?

The canonical SMILES for 2-benzylsulfanyl-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide is Cc1c(C#N)c(NC(=O)CSCc2ccccc2)n(Cc2ccc(F)cc2)c1C.

What is the InChIKey of 2-benzylsulfanyl-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide?

The InChIKey is QNYWKSRGTILZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3OS/c1-16-17(2)27(13-18-8-10-20(24)11-9-18)23(21(16)12-25)26-22(28)15-29-14-19-6-4-3-5-7-19/h3-11H,13-15H2,1-2H3,(H,26,28).

What are the key properties of 2-benzylsulfanyl-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide?

2-benzylsulfanyl-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide has a molecular weight of 407.51 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylsulfanyl-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide is sourced from PubChem (CID 9459463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).