(2S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid

C13H12ClNO4S — CID 107833904

IUPAC(2S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)c1sc2ccccc2c1Cl
InChIInChI=1S/C13H12ClNO4S/c14-10-7-3-1-2-4-9(7)20-11(10)12(17)15-6-5-8(16)13(18)19/h1-4,8,16H,5-6H2,(H,15,17)(H,18,19)/t8-/m0/s1
InChIKeyPRJRYCNGBTYINW-QMMMGPOBSA-N
MW313.76 g/mol
LogP2.12
Rot. Bonds5

About (2S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid

(2S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid (PubChem CID 107833904) has the molecular formula C13H12ClNO4S and a molecular weight of 313.76 g/mol. Its IUPAC name is (2S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid
PubChem CID107833904
Molecular FormulaC13H12ClNO4S
Molecular Weight313.76 g/mol
Exact Mass313.02
IUPAC Name(2S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)c1sc2ccccc2c1Cl
InChIInChI=1S/C13H12ClNO4S/c14-10-7-3-1-2-4-9(7)20-11(10)12(17)15-6-5-8(16)13(18)19/h1-4,8,16H,5-6H2,(H,15,17)(H,18,19)/t8-/m0/s1
InChIKeyPRJRYCNGBTYINW-QMMMGPOBSA-N
XLogP2.12
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-chloro-N-[(3R)-3-hydroxy-3-phenylpropyl]-1-benzothiophene-2-carboxamide
CID 95740862
N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
methyl 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxypropanoate
CID 103879219
3-chloro-N-(2-hydroxypentyl)-1-benzothiophene-2-carboxamide
CID 115700960
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3-chloro-N-(2-chloroprop-2-enyl)-1-benzothiophene-2-carboxamide
CID 115636900
2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120534686
3-chloro-N-(2-pyrrolidin-1-ium-1-ylethyl)-1-benzothiophene-2-carboxamide chloride
CID 18527249
3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 43240664
4-[(2-chlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 107832377

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid (CID 107833904) is (2S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid is O=C(NCC[C@H](O)C(=O)O)c1sc2ccccc2c1Cl.
What is the InChIKey of (2S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid?
The InChIKey is PRJRYCNGBTYINW-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H12ClNO4S/c14-10-7-3-1-2-4-9(7)20-11(10)12(17)15-6-5-8(16)13(18)19/h1-4,8,16H,5-6H2,(H,15,17)(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid?
(2S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid has a molecular weight of 313.76 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107833904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).