2-amino-4-oxo-3-thiophen-2-ylbut-3-enoic acid

C8H7NO3S — CID 87991110

IUPAC2-amino-4-oxo-3-thiophen-2-ylbut-3-enoic acid
SMILESNC(C(=O)O)C(=C=O)c1cccs1
InChIInChI=1S/C8H7NO3S/c9-7(8(11)12)5(4-10)6-2-1-3-13-6/h1-3,7H,9H2,(H,11,12)
InChIKeyFDDTTZBZWSYAHJ-UHFFFAOYSA-N
MW197.22 g/mol
LogP0.38
Rot. Bonds3

About 2-amino-4-oxo-3-thiophen-2-ylbut-3-enoic acid

2-amino-4-oxo-3-thiophen-2-ylbut-3-enoic acid (PubChem CID 87991110) has the molecular formula C8H7NO3S and a molecular weight of 197.22 g/mol. Its IUPAC name is 2-amino-4-oxo-3-thiophen-2-ylbut-3-enoic acid.

Molecular Properties

Compound Name2-amino-4-oxo-3-thiophen-2-ylbut-3-enoic acid
PubChem CID87991110
Molecular FormulaC8H7NO3S
Molecular Weight197.22 g/mol
Exact Mass197.01
IUPAC Name2-amino-4-oxo-3-thiophen-2-ylbut-3-enoic acid
SMILESNC(C(=O)O)C(=C=O)c1cccs1
InChIInChI=1S/C8H7NO3S/c9-7(8(11)12)5(4-10)6-2-1-3-13-6/h1-3,7H,9H2,(H,11,12)
InChIKeyFDDTTZBZWSYAHJ-UHFFFAOYSA-N
XLogP0.38
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-oxo-3-thiophen-2-ylpropanoic acid
CID 23461562
propan-2-amine;thiophene-2-carboxylic acid
CID 174701743
(2R)-2-amino-4-oxo-4-thiophen-2-ylbutanoic acid
CID 908362
2-amino-2-thiophen-2-ylacetic acid;hydrochloride
CID 69120250
2-amino-4-oxo-4-thiophen-2-ylbutanoic acid;hydrochloride
CID 71756870
thiophene-2-carboxylic acid;dihydrochloride
CID 142681507
CID 11204853
CID 11204853
1-phenyl-2-thiophen-2-ylethane-1,2-dione
CID 2175267
(2S)-2-amino-3-thiophen-2-ylbutanedioic acid
CID 146264588
formaldehyde;thiophene-2-carboxylic acid
CID 158716916
3-amino-3-(thiophene-2-carbonylamino)propanoic acid
CID 67329386
2-(thiophene-2-carbonylamino)butanedioic acid
CID 18517511

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-oxo-3-thiophen-2-ylbut-3-enoic acid?
The IUPAC name of 2-amino-4-oxo-3-thiophen-2-ylbut-3-enoic acid (CID 87991110) is 2-amino-4-oxo-3-thiophen-2-ylbut-3-enoic acid.
What is the SMILES notation for 2-amino-4-oxo-3-thiophen-2-ylbut-3-enoic acid?
The canonical SMILES for 2-amino-4-oxo-3-thiophen-2-ylbut-3-enoic acid is NC(C(=O)O)C(=C=O)c1cccs1.
What is the InChIKey of 2-amino-4-oxo-3-thiophen-2-ylbut-3-enoic acid?
The InChIKey is FDDTTZBZWSYAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3S/c9-7(8(11)12)5(4-10)6-2-1-3-13-6/h1-3,7H,9H2,(H,11,12).
What are the key properties of 2-amino-4-oxo-3-thiophen-2-ylbut-3-enoic acid?
2-amino-4-oxo-3-thiophen-2-ylbut-3-enoic acid has a molecular weight of 197.22 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-oxo-3-thiophen-2-ylbut-3-enoic acid is sourced from PubChem (CID 87991110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).