[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate

C15H14ClNO3S — CID 7840859

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESO=C(CCSc1ccc(Cl)cc1)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C15H14ClNO3S/c16-11-3-5-12(6-4-11)21-9-7-15(19)20-10-14(18)13-2-1-8-17-13/h1-6,8,17H,7,9-10H2
InChIKeyJANQEYMHSXCQSQ-UHFFFAOYSA-N
MW323.80 g/mol
LogP3.58
Rot. Bonds7

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 7840859) has the molecular formula C15H14ClNO3S and a molecular weight of 323.80 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
PubChem CID7840859
Molecular FormulaC15H14ClNO3S
Molecular Weight323.80 g/mol
Exact Mass323.04
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESO=C(CCSc1ccc(Cl)cc1)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C15H14ClNO3S/c16-11-3-5-12(6-4-11)21-9-7-15(19)20-10-14(18)13-2-1-8-17-13/h1-6,8,17H,7,9-10H2
InChIKeyJANQEYMHSXCQSQ-UHFFFAOYSA-N
XLogP3.58
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate 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-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate (CID 7840859) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate is O=C(CCSc1ccc(Cl)cc1)OCC(=O)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is JANQEYMHSXCQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3S/c16-11-3-5-12(6-4-11)21-9-7-15(19)20-10-14(18)13-2-1-8-17-13/h1-6,8,17H,7,9-10H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 323.80 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 7840859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).