2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid

C13H15N3O5S2 — CID 136533079

IUPAC2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid
SMILESCc1nc(S(=O)(=O)NC(CC(=O)c2cccs2)C(=O)O)cn1C
InChIInChI=1S/C13H15N3O5S2/c1-8-14-12(7-16(8)2)23(20,21)15-9(13(18)19)6-10(17)11-4-3-5-22-11/h3-5,7,9,15H,6H2,1-2H3,(H,18,19)
InChIKeyBKBKWUYEHHRCTR-UHFFFAOYSA-N
MW357.41 g/mol
LogP0.79
Rot. Bonds7

About 2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid

2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid (PubChem CID 136533079) has the molecular formula C13H15N3O5S2 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid.

Molecular Properties

Compound Name2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid
PubChem CID136533079
Molecular FormulaC13H15N3O5S2
Molecular Weight357.41 g/mol
Exact Mass357.05
IUPAC Name2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid
SMILESCc1nc(S(=O)(=O)NC(CC(=O)c2cccs2)C(=O)O)cn1C
InChIInChI=1S/C13H15N3O5S2/c1-8-14-12(7-16(8)2)23(20,21)15-9(13(18)19)6-10(17)11-4-3-5-22-11/h3-5,7,9,15H,6H2,1-2H3,(H,18,19)
InChIKeyBKBKWUYEHHRCTR-UHFFFAOYSA-N
XLogP0.79
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylpentanoic acid
CID 78984885
5-amino-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-5-oxopentanoic acid
CID 62062966
(2R)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906609
(2R)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-3-methylbutanoic acid
CID 79011211
(2S)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-phenylacetic acid
CID 103862437
3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropanoic acid
CID 66167715
3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-methylpropanoic acid
CID 62675545
2-[(2-methyl-1-propylimidazol-4-yl)sulfonylamino]butanoic acid
CID 55030199
N-(1-chloro-3-phenylpropan-2-yl)-1,2-dimethylimidazole-4-sulfonamide
CID 65030825
1,2-dimethyl-N-[(4-thiophen-2-ylphenyl)methyl]imidazole-4-sulfonamide
CID 2738899
2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]pentanethioamide
CID 62061405
2-methyl-1-phenyl-4-thiophen-2-ylbutane-1,4-dione
CID 2802249

Frequently Asked Questions

What is the IUPAC name of 2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid?
The IUPAC name of 2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid (CID 136533079) is 2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid.
What is the SMILES notation for 2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid?
The canonical SMILES for 2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid is Cc1nc(S(=O)(=O)NC(CC(=O)c2cccs2)C(=O)O)cn1C.
What is the InChIKey of 2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid?
The InChIKey is BKBKWUYEHHRCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5S2/c1-8-14-12(7-16(8)2)23(20,21)15-9(13(18)19)6-10(17)11-4-3-5-22-11/h3-5,7,9,15H,6H2,1-2H3,(H,18,19).
What are the key properties of 2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid?
2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid has a molecular weight of 357.41 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid is sourced from PubChem (CID 136533079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).