2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetic acid

C15H16FNO3S — CID 67482289

IUPAC2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetic acid
SMILESCC1=C(C)C(SCC(=O)O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C15H16FNO3S/c1-9-10(2)15(21-8-13(18)19)17(14(9)20)7-11-3-5-12(16)6-4-11/h3-6,15H,7-8H2,1-2H3,(H,18,19)
InChIKeyWKYMQAOCBTWERL-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.65
Rot. Bonds5

About 2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetic acid

2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetic acid (PubChem CID 67482289) has the molecular formula C15H16FNO3S and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetic acid
PubChem CID67482289
Molecular FormulaC15H16FNO3S
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC Name2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetic acid
SMILESCC1=C(C)C(SCC(=O)O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C15H16FNO3S/c1-9-10(2)15(21-8-13(18)19)17(14(9)20)7-11-3-5-12(16)6-4-11/h3-6,15H,7-8H2,1-2H3,(H,18,19)
InChIKeyWKYMQAOCBTWERL-UHFFFAOYSA-N
XLogP2.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetic acid (CID 67482289) is 2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetic acid is CC1=C(C)C(SCC(=O)O)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetic acid?
The InChIKey is WKYMQAOCBTWERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3S/c1-9-10(2)15(21-8-13(18)19)17(14(9)20)7-11-3-5-12(16)6-4-11/h3-6,15H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetic acid?
2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetic acid has a molecular weight of 309.36 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-fluorophenyl)methyl]-3,4-dimethyl-5-oxo-2H-pyrrol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 67482289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).