2,3-dimethyl-4-oxo-4-(thiophen-3-ylcarbamoylamino)but-2-enoic acid

C11H12N2O4S — CID 77126359

IUPAC2,3-dimethyl-4-oxo-4-(thiophen-3-ylcarbamoylamino)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)Nc1ccsc1
InChIInChI=1S/C11H12N2O4S/c1-6(7(2)10(15)16)9(14)13-11(17)12-8-3-4-18-5-8/h3-5H,1-2H3,(H,15,16)(H2,12,13,14,17)
InChIKeyCOYCXBPNYPRWCF-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.82
Rot. Bonds3

About 2,3-dimethyl-4-oxo-4-(thiophen-3-ylcarbamoylamino)but-2-enoic acid

2,3-dimethyl-4-oxo-4-(thiophen-3-ylcarbamoylamino)but-2-enoic acid (PubChem CID 77126359) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-(thiophen-3-ylcarbamoylamino)but-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-(thiophen-3-ylcarbamoylamino)but-2-enoic acid
PubChem CID77126359
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name2,3-dimethyl-4-oxo-4-(thiophen-3-ylcarbamoylamino)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)Nc1ccsc1
InChIInChI=1S/C11H12N2O4S/c1-6(7(2)10(15)16)9(14)13-11(17)12-8-3-4-18-5-8/h3-5H,1-2H3,(H,15,16)(H2,12,13,14,17)
InChIKeyCOYCXBPNYPRWCF-UHFFFAOYSA-N
XLogP1.82
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.82
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 2,3-dimethyl-4-oxo-4-(thiophen-3-ylcarbamoylamino)but-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-(thiophen-3-ylcarbamoylamino)but-2-enoic acid (CID 77126359) is 2,3-dimethyl-4-oxo-4-(thiophen-3-ylcarbamoylamino)but-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-(thiophen-3-ylcarbamoylamino)but-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-(thiophen-3-ylcarbamoylamino)but-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(=O)Nc1ccsc1.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-(thiophen-3-ylcarbamoylamino)but-2-enoic acid?
The InChIKey is COYCXBPNYPRWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-6(7(2)10(15)16)9(14)13-11(17)12-8-3-4-18-5-8/h3-5H,1-2H3,(H,15,16)(H2,12,13,14,17).
What are the key properties of 2,3-dimethyl-4-oxo-4-(thiophen-3-ylcarbamoylamino)but-2-enoic acid?
2,3-dimethyl-4-oxo-4-(thiophen-3-ylcarbamoylamino)but-2-enoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.82, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-(thiophen-3-ylcarbamoylamino)but-2-enoic acid is sourced from PubChem (CID 77126359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).