(2S)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid

C9H12ClNO4S3 — CID 61144815

IUPAC(2S)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NS(=O)(=O)c1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C9H12ClNO4S3/c1-16-5-4-6(9(12)13)11-18(14,15)8-3-2-7(10)17-8/h2-3,6,11H,4-5H2,1H3,(H,12,13)/t6-/m0/s1
InChIKeyRVEQTUFDBIUDFP-LURJTMIESA-N
MW329.85 g/mol
LogP1.89
Rot. Bonds7

About (2S)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid (PubChem CID 61144815) has the molecular formula C9H12ClNO4S3 and a molecular weight of 329.85 g/mol. Its IUPAC name is (2S)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
PubChem CID61144815
Molecular FormulaC9H12ClNO4S3
Molecular Weight329.85 g/mol
Exact Mass328.96
IUPAC Name(2S)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NS(=O)(=O)c1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C9H12ClNO4S3/c1-16-5-4-6(9(12)13)11-18(14,15)8-3-2-7(10)17-8/h2-3,6,11H,4-5H2,1H3,(H,12,13)/t6-/m0/s1
InChIKeyRVEQTUFDBIUDFP-LURJTMIESA-N
XLogP1.89
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43235784
2-[(5-chlorothiophen-2-yl)sulfonylamino]pentanedioic acid
CID 60640830
(2R)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 80751001
(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 114165907
(2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 35767047
(2S)-2-[(2,5-dichlorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 2121600
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 28828984
(2R)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906639
(2R)-2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906681
2-[(4-chloro-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43091490
methyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-hydroxypropanoate
CID 43405378
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 35767120

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid (CID 61144815) is (2S)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NS(=O)(=O)c1ccc(Cl)s1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is RVEQTUFDBIUDFP-LURJTMIESA-N. The full InChI is InChI=1S/C9H12ClNO4S3/c1-16-5-4-6(9(12)13)11-18(14,15)8-3-2-7(10)17-8/h2-3,6,11H,4-5H2,1H3,(H,12,13)/t6-/m0/s1.
What are the key properties of (2S)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 329.85 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61144815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).