4-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]-4-oxobut-2-enoic acid

C13H16N2O4S — CID 76905721

IUPAC4-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESCC(C)C(NC(=O)NC(=O)C=CC(=O)O)c1cccs1
InChIInChI=1S/C13H16N2O4S/c1-8(2)12(9-4-3-7-20-9)15-13(19)14-10(16)5-6-11(17)18/h3-8,12H,1-2H3,(H,17,18)(H2,14,15,16,19)
InChIKeyQNHQTIHKJMJKQU-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.91
Rot. Bonds5

About 4-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]-4-oxobut-2-enoic acid

4-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 76905721) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]-4-oxobut-2-enoic acid
PubChem CID76905721
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name4-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESCC(C)C(NC(=O)NC(=O)C=CC(=O)O)c1cccs1
InChIInChI=1S/C13H16N2O4S/c1-8(2)12(9-4-3-7-20-9)15-13(19)14-10(16)5-6-11(17)18/h3-8,12H,1-2H3,(H,17,18)(H2,14,15,16,19)
InChIKeyQNHQTIHKJMJKQU-UHFFFAOYSA-N
XLogP1.91
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.91
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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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]-4-oxobut-2-enoic acid (CID 76905721) is 4-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]-4-oxobut-2-enoic acid is CC(C)C(NC(=O)NC(=O)C=CC(=O)O)c1cccs1.
What is the InChIKey of 4-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is QNHQTIHKJMJKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-8(2)12(9-4-3-7-20-9)15-13(19)14-10(16)5-6-11(17)18/h3-8,12H,1-2H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 4-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]-4-oxobut-2-enoic acid?
4-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 296.35 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76905721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).