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

C10H12N2O4S3 — CID 114165907

IUPAC(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NS(=O)(=O)c1ccc(C#N)s1)C(=O)O
InChIInChI=1S/C10H12N2O4S3/c1-17-5-4-8(10(13)14)12-19(15,16)9-3-2-7(6-11)18-9/h2-3,8,12H,4-5H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyWKSBMADXZRQIJB-QMMMGPOBSA-N
MW320.42 g/mol
LogP1.10
Rot. Bonds7

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

(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid (PubChem CID 114165907) has the molecular formula C10H12N2O4S3 and a molecular weight of 320.42 g/mol. Its IUPAC name is (2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
PubChem CID114165907
Molecular FormulaC10H12N2O4S3
Molecular Weight320.42 g/mol
Exact Mass320.00
IUPAC Name(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NS(=O)(=O)c1ccc(C#N)s1)C(=O)O
InChIInChI=1S/C10H12N2O4S3/c1-17-5-4-8(10(13)14)12-19(15,16)9-3-2-7(6-11)18-9/h2-3,8,12H,4-5H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyWKSBMADXZRQIJB-QMMMGPOBSA-N
XLogP1.10
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(5-cyanothiophen-2-yl)sulfonylamino]butanoic acid
CID 106265686
(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 106265938
(2S)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 61144815
2-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43235784
2-[(5-cyanothiophen-2-yl)sulfonylamino]pent-4-ynoic acid
CID 106265822
2-[(6-cyano-3-pyridinyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 114517795
(2S)-2-[(4-cyano-3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 106831491
(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 106265324
4-[(5-cyanothiophen-2-yl)sulfonylamino]-2-methylbutanoic acid
CID 106265760
3-[(5-cyanothiophen-2-yl)sulfonylamino]-2-methylpropanoic acid
CID 106265542
2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 63287865
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 28828984

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid (CID 114165907) is (2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NS(=O)(=O)c1ccc(C#N)s1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is WKSBMADXZRQIJB-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12N2O4S3/c1-17-5-4-8(10(13)14)12-19(15,16)9-3-2-7(6-11)18-9/h2-3,8,12H,4-5H2,1H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 320.42 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 114165907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).