(2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid

C12H15ClN2O4S — CID 69123854

IUPAC(2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(NC1C[C@@H](C(=O)O)N(CCO)C1)c1ccc(Cl)s1
InChIInChI=1S/C12H15ClN2O4S/c13-10-2-1-9(20-10)11(17)14-7-5-8(12(18)19)15(6-7)3-4-16/h1-2,7-8,16H,3-6H2,(H,14,17)(H,18,19)/t7?,8-/m0/s1
InChIKeyNPXPANIQJDYVMU-MQWKRIRWSA-N
MW318.78 g/mol
LogP0.65
Rot. Bonds5

About (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid

(2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid (PubChem CID 69123854) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid
PubChem CID69123854
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC Name(2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(NC1C[C@@H](C(=O)O)N(CCO)C1)c1ccc(Cl)s1
InChIInChI=1S/C12H15ClN2O4S/c13-10-2-1-9(20-10)11(17)14-7-5-8(12(18)19)15(6-7)3-4-16/h1-2,7-8,16H,3-6H2,(H,14,17)(H,18,19)/t7?,8-/m0/s1
InChIKeyNPXPANIQJDYVMU-MQWKRIRWSA-N
XLogP0.65
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic 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 (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid (CID 69123854) is (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid is O=C(NC1C[C@@H](C(=O)O)N(CCO)C1)c1ccc(Cl)s1.
What is the InChIKey of (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is NPXPANIQJDYVMU-MQWKRIRWSA-N. The full InChI is InChI=1S/C12H15ClN2O4S/c13-10-2-1-9(20-10)11(17)14-7-5-8(12(18)19)15(6-7)3-4-16/h1-2,7-8,16H,3-6H2,(H,14,17)(H,18,19)/t7?,8-/m0/s1.
What are the key properties of (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid?
(2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 318.78 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69123854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).