3-methyl-5-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid

C13H12N2O3S2 — CID 43356678

IUPAC3-methyl-5-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
SMILESCc1nc(/C=C/C(=O)Nc2cc(C)c(C(=O)O)s2)cs1
InChIInChI=1S/C13H12N2O3S2/c1-7-5-11(20-12(7)13(17)18)15-10(16)4-3-9-6-19-8(2)14-9/h3-6H,1-2H3,(H,15,16)(H,17,18)/b4-3+
InChIKeyQUVRIOMRGWHGDD-ONEGZZNKSA-N
MW308.38 g/mol
LogP3.17
Rot. Bonds4

About 3-methyl-5-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid

3-methyl-5-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid (PubChem CID 43356678) has the molecular formula C13H12N2O3S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-methyl-5-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
PubChem CID43356678
Molecular FormulaC13H12N2O3S2
Molecular Weight308.38 g/mol
Exact Mass308.03
IUPAC Name3-methyl-5-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid
SMILESCc1nc(/C=C/C(=O)Nc2cc(C)c(C(=O)O)s2)cs1
InChIInChI=1S/C13H12N2O3S2/c1-7-5-11(20-12(7)13(17)18)15-10(16)4-3-9-6-19-8(2)14-9/h3-6H,1-2H3,(H,15,16)(H,17,18)/b4-3+
InChIKeyQUVRIOMRGWHGDD-ONEGZZNKSA-N
XLogP3.17
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methyl-5-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]thiophene-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 3-methyl-5-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid (CID 43356678) is 3-methyl-5-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid is Cc1nc(/C=C/C(=O)Nc2cc(C)c(C(=O)O)s2)cs1.
What is the InChIKey of 3-methyl-5-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid?
The InChIKey is QUVRIOMRGWHGDD-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H12N2O3S2/c1-7-5-11(20-12(7)13(17)18)15-10(16)4-3-9-6-19-8(2)14-9/h3-6H,1-2H3,(H,15,16)(H,17,18)/b4-3+.
What are the key properties of 3-methyl-5-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid?
3-methyl-5-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid has a molecular weight of 308.38 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 43356678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).