2-(4-amino-4-oxobut-1-enyl)thiophene-3-carboxylic acid

C9H9NO3S — CID 170797469

IUPAC2-(4-amino-4-oxobut-1-enyl)thiophene-3-carboxylic acid
SMILESNC(=O)CC=Cc1sccc1C(=O)O
InChIInChI=1S/C9H9NO3S/c10-8(11)3-1-2-7-6(9(12)13)4-5-14-7/h1-2,4-5H,3H2,(H2,10,11)(H,12,13)
InChIKeyXLHVQYVGTYUAAH-UHFFFAOYSA-N
MW211.24 g/mol
LogP1.33
Rot. Bonds4

About 2-(4-amino-4-oxobut-1-enyl)thiophene-3-carboxylic acid

2-(4-amino-4-oxobut-1-enyl)thiophene-3-carboxylic acid (PubChem CID 170797469) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is 2-(4-amino-4-oxobut-1-enyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-amino-4-oxobut-1-enyl)thiophene-3-carboxylic acid
PubChem CID170797469
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name2-(4-amino-4-oxobut-1-enyl)thiophene-3-carboxylic acid
SMILESNC(=O)CC=Cc1sccc1C(=O)O
InChIInChI=1S/C9H9NO3S/c10-8(11)3-1-2-7-6(9(12)13)4-5-14-7/h1-2,4-5H,3H2,(H2,10,11)(H,12,13)
InChIKeyXLHVQYVGTYUAAH-UHFFFAOYSA-N
XLogP1.33
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(methylamino)prop-1-enyl]thiophene-3-carboxylic acid
CID 169473179
2-(4-bromobut-1-enyl)thiophene-3-carboxylic acid
CID 170497031
3-(4-amino-4-oxobut-1-enyl)-2-fluorobenzoic acid
CID 170798147
5-(4-amino-4-oxobut-1-enyl)-2-chlorobenzoic acid
CID 170798138
5-(4-amino-4-oxobut-1-enyl)-2,4-dihydroxybenzoic acid
CID 170798414
2-(4-amino-4-oxobut-1-enyl)-4-methylbenzoic acid
CID 170798190
(E)-4-(4-fluorophenyl)but-3-enamide
CID 101344371
2-(tert-butyliminomethyl)thiophene-3-carboxylic acid
CID 70336198
1-[4-(4-amino-4-oxobut-1-enyl)phenyl]cyclopropane-1-carboxylic acid
CID 170798683
4-(2-chloro-3-hydroxyphenyl)but-3-enamide
CID 170797494
4-(3-acetylphenyl)but-3-enamide
CID 170797804
4-[5-(hydroxymethyl)thiophen-3-yl]but-3-enamide
CID 170797314

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-4-oxobut-1-enyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(4-amino-4-oxobut-1-enyl)thiophene-3-carboxylic acid (CID 170797469) is 2-(4-amino-4-oxobut-1-enyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(4-amino-4-oxobut-1-enyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(4-amino-4-oxobut-1-enyl)thiophene-3-carboxylic acid is NC(=O)CC=Cc1sccc1C(=O)O.
What is the InChIKey of 2-(4-amino-4-oxobut-1-enyl)thiophene-3-carboxylic acid?
The InChIKey is XLHVQYVGTYUAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c10-8(11)3-1-2-7-6(9(12)13)4-5-14-7/h1-2,4-5H,3H2,(H2,10,11)(H,12,13).
What are the key properties of 2-(4-amino-4-oxobut-1-enyl)thiophene-3-carboxylic acid?
2-(4-amino-4-oxobut-1-enyl)thiophene-3-carboxylic acid has a molecular weight of 211.24 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-4-oxobut-1-enyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 170797469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).