4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobut-2-enoic acid

C10H9NO5S — CID 3648317

IUPAC4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobut-2-enoic acid
SMILESCOC(=O)c1sccc1NC(=O)C=CC(=O)O
InChIInChI=1S/C10H9NO5S/c1-16-10(15)9-6(4-5-17-9)11-7(12)2-3-8(13)14/h2-5H,1H3,(H,11,12)(H,13,14)
InChIKeyZHBJFZVUANLMAR-UHFFFAOYSA-N
MW255.25 g/mol
LogP1.11
Rot. Bonds4

About 4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobut-2-enoic acid

4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 3648317) has the molecular formula C10H9NO5S and a molecular weight of 255.25 g/mol. Its IUPAC name is 4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobut-2-enoic acid
PubChem CID3648317
Molecular FormulaC10H9NO5S
Molecular Weight255.25 g/mol
Exact Mass255.02
IUPAC Name4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobut-2-enoic acid
SMILESCOC(=O)c1sccc1NC(=O)C=CC(=O)O
InChIInChI=1S/C10H9NO5S/c1-16-10(15)9-6(4-5-17-9)11-7(12)2-3-8(13)14/h2-5H,1H3,(H,11,12)(H,13,14)
InChIKeyZHBJFZVUANLMAR-UHFFFAOYSA-N
XLogP1.11
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(2-methoxycarbonylthiophen-3-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 4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobut-2-enoic acid (CID 3648317) is 4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobut-2-enoic acid is COC(=O)c1sccc1NC(=O)C=CC(=O)O.
What is the InChIKey of 4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is ZHBJFZVUANLMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO5S/c1-16-10(15)9-6(4-5-17-9)11-7(12)2-3-8(13)14/h2-5H,1H3,(H,11,12)(H,13,14).
What are the key properties of 4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobut-2-enoic acid?
4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 255.25 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 3648317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).