(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide

C16H14N2O3S — CID 778443

IUPAC(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)NCc2cccs2)ccc1O
InChIInChI=1S/C16H14N2O3S/c1-21-15-8-11(4-5-14(15)19)7-12(9-17)16(20)18-10-13-3-2-6-22-13/h2-8,19H,10H2,1H3,(H,18,20)/b12-7+
InChIKeyCCAGEWPXQVDZBB-KPKJPENVSA-N
MW314.37 g/mol
LogP2.69
Rot. Bonds5

About (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide

(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 778443) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID778443
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)NCc2cccs2)ccc1O
InChIInChI=1S/C16H14N2O3S/c1-21-15-8-11(4-5-14(15)19)7-12(9-17)16(20)18-10-13-3-2-6-22-13/h2-8,19H,10H2,1H3,(H,18,20)/b12-7+
InChIKeyCCAGEWPXQVDZBB-KPKJPENVSA-N
XLogP2.69
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide 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 (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 778443) is (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)NCc2cccs2)ccc1O.
What is the InChIKey of (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is CCAGEWPXQVDZBB-KPKJPENVSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-21-15-8-11(4-5-14(15)19)7-12(9-17)16(20)18-10-13-3-2-6-22-13/h2-8,19H,10H2,1H3,(H,18,20)/b12-7+.
What are the key properties of (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 314.37 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 778443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).