4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid

C12H14N2O4S — CID 844708

IUPAC4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCCc1c(C)sc(NC(=O)C=CC(=O)O)c1C(N)=O
InChIInChI=1S/C12H14N2O4S/c1-3-7-6(2)19-12(10(7)11(13)18)14-8(15)4-5-9(16)17/h4-5H,3H2,1-2H3,(H2,13,18)(H,14,15)(H,16,17)
InChIKeyWWZAQYNLGLZPNX-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.30
Rot. Bonds5

About 4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid

4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 844708) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
PubChem CID844708
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCCc1c(C)sc(NC(=O)C=CC(=O)O)c1C(N)=O
InChIInChI=1S/C12H14N2O4S/c1-3-7-6(2)19-12(10(7)11(13)18)14-8(15)4-5-9(16)17/h4-5H,3H2,1-2H3,(H2,13,18)(H,14,15)(H,16,17)
InChIKeyWWZAQYNLGLZPNX-UHFFFAOYSA-N
XLogP1.30
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 922259
methyl 3-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropanoate
CID 28638080
1-N,4-N-bis(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)benzene-1,4-dicarboxamide
CID 3575474
2-[(2-cyanoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxamide
CID 19685769
2-[(2,2-diphenylacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxamide
CID 2930937
4-ethyl-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-methylthiophene-3-carboxamide
CID 3459397
4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoate
CID 4746491
4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 687585
4-ethyl-2-[(4-fluorobenzoyl)amino]-5-methylthiophene-3-carboxamide
CID 771120
(1R,2R,3S,4R)-3-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124714125
(E)-4-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 6151268
4-ethyl-5-methyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxamide
CID 725819

Frequently Asked Questions

What is the IUPAC name of 4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid (CID 844708) is 4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid is CCc1c(C)sc(NC(=O)C=CC(=O)O)c1C(N)=O.
What is the InChIKey of 4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is WWZAQYNLGLZPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-3-7-6(2)19-12(10(7)11(13)18)14-8(15)4-5-9(16)17/h4-5H,3H2,1-2H3,(H2,13,18)(H,14,15)(H,16,17).
What are the key properties of 4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid?
4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 282.32 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 844708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).