(2S)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-4-methoxy-4-oxobutanoic acid

C9H9Br2NO6S2 — CID 61141773

IUPAC(2S)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NS(=O)(=O)c1cc(Br)sc1Br)C(=O)O
InChIInChI=1S/C9H9Br2NO6S2/c1-18-7(13)2-4(9(14)15)12-20(16,17)5-3-6(10)19-8(5)11/h3-4,12H,2H2,1H3,(H,14,15)/t4-/m0/s1
InChIKeySEOYFBSTSPIHNN-BYPYZUCNSA-N
MW451.11 g/mol
LogP1.57
Rot. Bonds6

About (2S)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-4-methoxy-4-oxobutanoic acid (PubChem CID 61141773) has the molecular formula C9H9Br2NO6S2 and a molecular weight of 451.11 g/mol. Its IUPAC name is (2S)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-4-methoxy-4-oxobutanoic acid
PubChem CID61141773
Molecular FormulaC9H9Br2NO6S2
Molecular Weight451.11 g/mol
Exact Mass448.82
IUPAC Name(2S)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NS(=O)(=O)c1cc(Br)sc1Br)C(=O)O
InChIInChI=1S/C9H9Br2NO6S2/c1-18-7(13)2-4(9(14)15)12-20(16,17)5-3-6(10)19-8(5)11/h3-4,12H,2H2,1H3,(H,14,15)/t4-/m0/s1
InChIKeySEOYFBSTSPIHNN-BYPYZUCNSA-N
XLogP1.57
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.11
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-4-methoxy-4-oxobutanoic acid with MolForge

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Related Compounds

methyl 2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-hydroxypropanoate
CID 43624311
(2S)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 61142027
2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-methylpentanoic acid
CID 43238236
methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]propanoate
CID 60652067
(2R)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]pentanoic acid
CID 107564848
(2S,3R)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-hydroxybutanoic acid
CID 104935243
(2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid
CID 106605388
(2R)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894416
methyl 6-[(2,5-dibromothiophen-3-yl)sulfonylamino]hexanoate
CID 43405597
(2R)-2-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906673
(2S)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104935690
(2R)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104936097

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-4-methoxy-4-oxobutanoic acid (CID 61141773) is (2S)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NS(=O)(=O)c1cc(Br)sc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is SEOYFBSTSPIHNN-BYPYZUCNSA-N. The full InChI is InChI=1S/C9H9Br2NO6S2/c1-18-7(13)2-4(9(14)15)12-20(16,17)5-3-6(10)19-8(5)11/h3-4,12H,2H2,1H3,(H,14,15)/t4-/m0/s1.
What are the key properties of (2S)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 451.11 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 61141773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).