(2R)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid

C10H14BrNO4S3 — CID 104906673

IUPAC(2R)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NS(=O)(=O)c1cc(Br)sc1C)C(=O)O
InChIInChI=1S/C10H14BrNO4S3/c1-6-8(5-9(11)18-6)19(15,16)12-7(10(13)14)3-4-17-2/h5,7,12H,3-4H2,1-2H3,(H,13,14)/t7-/m1/s1
InChIKeyQTCVRZQZPFMWRF-SSDOTTSWSA-N
MW388.33 g/mol
LogP2.30
Rot. Bonds7

About (2R)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid (PubChem CID 104906673) has the molecular formula C10H14BrNO4S3 and a molecular weight of 388.33 g/mol. Its IUPAC name is (2R)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
PubChem CID104906673
Molecular FormulaC10H14BrNO4S3
Molecular Weight388.33 g/mol
Exact Mass386.93
IUPAC Name(2R)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NS(=O)(=O)c1cc(Br)sc1C)C(=O)O
InChIInChI=1S/C10H14BrNO4S3/c1-6-8(5-9(11)18-6)19(15,16)12-7(10(13)14)3-4-17-2/h5,7,12H,3-4H2,1-2H3,(H,13,14)/t7-/m1/s1
InChIKeyQTCVRZQZPFMWRF-SSDOTTSWSA-N
XLogP2.30
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 81319444
2-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43235784
2-[(4-bromo-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 116527289
(2R)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906676
(2R)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933846
(2S)-2-[(2,5-dichlorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 2121600
2-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43084186
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 28828984
(2S)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 61144815
(2R)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906639
2-[(4-chloro-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43091490
(2R)-2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906681

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid (CID 104906673) is (2R)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NS(=O)(=O)c1cc(Br)sc1C)C(=O)O.
What is the InChIKey of (2R)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is QTCVRZQZPFMWRF-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H14BrNO4S3/c1-6-8(5-9(11)18-6)19(15,16)12-7(10(13)14)3-4-17-2/h5,7,12H,3-4H2,1-2H3,(H,13,14)/t7-/m1/s1.
What are the key properties of (2R)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 388.33 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104906673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).