2-[(4-fluorophenyl)methylsulfanyl-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]amino]acetic acid

C31H29FN2O3S — CID 142822342

About 2-[(4-fluorophenyl)methylsulfanyl-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]amino]acetic acid

2-[(4-fluorophenyl)methylsulfanyl-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]amino]acetic acid (PubChem CID 142822342) has the molecular formula C31H29FN2O3S and a molecular weight of 528.65 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)methylsulfanyl-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]amino]acetic acid
• PubChem CID: 142822342
• Molecular Formula: C31H29FN2O3S
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.19
• IUPAC Name: 2-[(4-fluorophenyl)methylsulfanyl-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]amino]acetic acid
• SMILES: Cc1ccc(C(=O)c2cccn2C/C=C/c2cccc(CN(CC(=O)O)SCc3ccc(F)cc3)c2)cc1
• InChI: InChI=1S/C31H29FN2O3S/c1-23-9-13-27(14-10-23)31(37)29-8-4-18-33(29)17-3-7-24-5-2-6-26(19-24)20-34(21-30(35)36)38-22-25-11-15-28(32)16-12-25/h2-16,18-19H,17,20-22H2,1H3,(H,35,36)/b7-3+
• InChIKey: LNJGJMLNAHKVJR-XVNBXDOJSA-N
• XLogP: 6.62
• TPSA: 62.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]amino]acetic acid (CID 142822342) is 2-[(4-fluorophenyl)methylsulfanyl-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]amino]acetic acid is Cc1ccc(C(=O)c2cccn2C/C=C/c2cccc(CN(CC(=O)O)SCc3ccc(F)cc3)c2)cc1.

What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]amino]acetic acid?

The InChIKey is LNJGJMLNAHKVJR-XVNBXDOJSA-N. The full InChI is InChI=1S/C31H29FN2O3S/c1-23-9-13-27(14-10-23)31(37)29-8-4-18-33(29)17-3-7-24-5-2-6-26(19-24)20-34(21-30(35)36)38-22-25-11-15-28(32)16-12-25/h2-16,18-19H,17,20-22H2,1H3,(H,35,36)/b7-3+.

What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]amino]acetic acid?

2-[(4-fluorophenyl)methylsulfanyl-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]amino]acetic acid has a molecular weight of 528.65 g/mol, XLogP of 6.62, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenyl)methylsulfanyl-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 142822342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).