(Z)-4-[(3-carbamoyl-5-propan-2-ylthiophen-2-yl)amino]-4-oxobut-2-enoic acid

C12H14N2O4S — CID 51064388

IUPAC(Z)-4-[(3-carbamoyl-5-propan-2-ylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCC(C)c1cc(C(N)=O)c(NC(=O)/C=C\C(=O)O)s1
InChIInChI=1S/C12H14N2O4S/c1-6(2)8-5-7(11(13)18)12(19-8)14-9(15)3-4-10(16)17/h3-6H,1-2H3,(H2,13,18)(H,14,15)(H,16,17)/b4-3-
InChIKeyJBBPLZBADKHDCR-ARJAWSKDSA-N
MW282.32 g/mol
LogP1.55
Rot. Bonds5

About (Z)-4-[(3-carbamoyl-5-propan-2-ylthiophen-2-yl)amino]-4-oxobut-2-enoic acid

(Z)-4-[(3-carbamoyl-5-propan-2-ylthiophen-2-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 51064388) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is (Z)-4-[(3-carbamoyl-5-propan-2-ylthiophen-2-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(3-carbamoyl-5-propan-2-ylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
PubChem CID51064388
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name(Z)-4-[(3-carbamoyl-5-propan-2-ylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCC(C)c1cc(C(N)=O)c(NC(=O)/C=C\C(=O)O)s1
InChIInChI=1S/C12H14N2O4S/c1-6(2)8-5-7(11(13)18)12(19-8)14-9(15)3-4-10(16)17/h3-6H,1-2H3,(H2,13,18)(H,14,15)(H,16,17)/b4-3-
InChIKeyJBBPLZBADKHDCR-ARJAWSKDSA-N
XLogP1.55
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 ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-4-[(3-carbamoyl-5-propan-2-ylthiophen-2-yl)amino]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(3-carbamoyl-5-propan-2-ylthiophen-2-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(3-carbamoyl-5-propan-2-ylthiophen-2-yl)amino]-4-oxobut-2-enoic acid (CID 51064388) is (Z)-4-[(3-carbamoyl-5-propan-2-ylthiophen-2-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(3-carbamoyl-5-propan-2-ylthiophen-2-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(3-carbamoyl-5-propan-2-ylthiophen-2-yl)amino]-4-oxobut-2-enoic acid is CC(C)c1cc(C(N)=O)c(NC(=O)/C=C\C(=O)O)s1.
What is the InChIKey of (Z)-4-[(3-carbamoyl-5-propan-2-ylthiophen-2-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is JBBPLZBADKHDCR-ARJAWSKDSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-6(2)8-5-7(11(13)18)12(19-8)14-9(15)3-4-10(16)17/h3-6H,1-2H3,(H2,13,18)(H,14,15)(H,16,17)/b4-3-.
What are the key properties of (Z)-4-[(3-carbamoyl-5-propan-2-ylthiophen-2-yl)amino]-4-oxobut-2-enoic acid?
(Z)-4-[(3-carbamoyl-5-propan-2-ylthiophen-2-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 282.32 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(3-carbamoyl-5-propan-2-ylthiophen-2-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 51064388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).