[2-(3-chloroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

C18H17ClN2O4S — CID 2346593

IUPAC[2-(3-chloroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)Nc1cccc(Cl)c1
InChIInChI=1S/C18H17ClN2O4S/c19-12-4-1-5-13(10-12)20-16(22)11-25-18(24)14-6-2-8-21(14)17(23)15-7-3-9-26-15/h1,3-5,7,9-10,14H,2,6,8,11H2,(H,20,22)/t14-/m0/s1
InChIKeyABYFEIMATKQJKP-AWEZNQCLSA-N
MW392.86 g/mol
LogP3.19
Rot. Bonds5

About [2-(3-chloroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

[2-(3-chloroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 2346593) has the molecular formula C18H17ClN2O4S and a molecular weight of 392.86 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID2346593
Molecular FormulaC18H17ClN2O4S
Molecular Weight392.86 g/mol
Exact Mass392.06
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)Nc1cccc(Cl)c1
InChIInChI=1S/C18H17ClN2O4S/c19-12-4-1-5-13(10-12)20-16(22)11-25-18(24)14-6-2-8-21(14)17(23)15-7-3-9-26-15/h1,3-5,7,9-10,14H,2,6,8,11H2,(H,20,22)/t14-/m0/s1
InChIKeyABYFEIMATKQJKP-AWEZNQCLSA-N
XLogP3.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(3-chloroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate 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-(3-chloroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 2346593) is [2-(3-chloroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is O=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)Nc1cccc(Cl)c1.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is ABYFEIMATKQJKP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17ClN2O4S/c19-12-4-1-5-13(10-12)20-16(22)11-25-18(24)14-6-2-8-21(14)17(23)15-7-3-9-26-15/h1,3-5,7,9-10,14H,2,6,8,11H2,(H,20,22)/t14-/m0/s1.
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
[2-(3-chloroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 392.86 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 2346593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).