4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylthiophene-2-carboxylic acid

C11H12N2O4S2 — CID 79139871

IUPAC4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylthiophene-2-carboxylic acid
SMILESC=CCNC(=O)NC(=O)CSc1csc(C(=O)O)c1
InChIInChI=1S/C11H12N2O4S2/c1-2-3-12-11(17)13-9(14)6-18-7-4-8(10(15)16)19-5-7/h2,4-5H,1,3,6H2,(H,15,16)(H2,12,13,14,17)
InChIKeyZUHSWQKUJHRBAQ-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.55
Rot. Bonds6

About 4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylthiophene-2-carboxylic acid

4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylthiophene-2-carboxylic acid (PubChem CID 79139871) has the molecular formula C11H12N2O4S2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylthiophene-2-carboxylic acid
PubChem CID79139871
Molecular FormulaC11H12N2O4S2
Molecular Weight300.36 g/mol
Exact Mass300.02
IUPAC Name4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylthiophene-2-carboxylic acid
SMILESC=CCNC(=O)NC(=O)CSc1csc(C(=O)O)c1
InChIInChI=1S/C11H12N2O4S2/c1-2-3-12-11(17)13-9(14)6-18-7-4-8(10(15)16)19-5-7/h2,4-5H,1,3,6H2,(H,15,16)(H2,12,13,14,17)
InChIKeyZUHSWQKUJHRBAQ-UHFFFAOYSA-N
XLogP1.55
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylthiophene-2-carboxylic 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-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylthiophene-2-carboxylic acid (CID 79139871) is 4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylthiophene-2-carboxylic acid is C=CCNC(=O)NC(=O)CSc1csc(C(=O)O)c1.
What is the InChIKey of 4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylthiophene-2-carboxylic acid?
The InChIKey is ZUHSWQKUJHRBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S2/c1-2-3-12-11(17)13-9(14)6-18-7-4-8(10(15)16)19-5-7/h2,4-5H,1,3,6H2,(H,15,16)(H2,12,13,14,17).
What are the key properties of 4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylthiophene-2-carboxylic acid?
4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylthiophene-2-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 79139871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).