(E)-N-[(4-chlorophenyl)methyl]-2-cyano-3-thiophen-2-ylprop-2-enamide

C15H11ClN2OS — CID 17373373

IUPAC(E)-N-[(4-chlorophenyl)methyl]-2-cyano-3-thiophen-2-ylprop-2-enamide
SMILESN#C/C(=C\c1cccs1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H11ClN2OS/c16-13-5-3-11(4-6-13)10-18-15(19)12(9-17)8-14-2-1-7-20-14/h1-8H,10H2,(H,18,19)/b12-8+
InChIKeyITFRZKHCHVFXJT-XYOKQWHBSA-N
MW302.79 g/mol
LogP3.62
Rot. Bonds4

About (E)-N-[(4-chlorophenyl)methyl]-2-cyano-3-thiophen-2-ylprop-2-enamide

(E)-N-[(4-chlorophenyl)methyl]-2-cyano-3-thiophen-2-ylprop-2-enamide (PubChem CID 17373373) has the molecular formula C15H11ClN2OS and a molecular weight of 302.79 g/mol. Its IUPAC name is (E)-N-[(4-chlorophenyl)methyl]-2-cyano-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-chlorophenyl)methyl]-2-cyano-3-thiophen-2-ylprop-2-enamide
PubChem CID17373373
Molecular FormulaC15H11ClN2OS
Molecular Weight302.79 g/mol
Exact Mass302.03
IUPAC Name(E)-N-[(4-chlorophenyl)methyl]-2-cyano-3-thiophen-2-ylprop-2-enamide
SMILESN#C/C(=C\c1cccs1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H11ClN2OS/c16-13-5-3-11(4-6-13)10-18-15(19)12(9-17)8-14-2-1-7-20-14/h1-8H,10H2,(H,18,19)/b12-8+
InChIKeyITFRZKHCHVFXJT-XYOKQWHBSA-N
XLogP3.62
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.79
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-thiophen-3-ylprop-2-enamide
CID 2377888
(E)-2-cyano-N-prop-2-enyl-3-thiophen-2-ylprop-2-enamide
CID 2688672
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 2364643
(E)-2-cyano-N-(3,5-dichlorophenyl)-3-thiophen-2-ylprop-2-enamide
CID 7912255
2-cyano-N-octyl-3-thiophen-2-ylprop-2-enamide
CID 5109316
(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl chloride
CID 15335281
(E)-2-cyano-N-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 10739641
N-[(Z)-3-(benzylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-chlorobenzamide
CID 35794715
2-cyano-N-naphthalen-1-yl-3-thiophen-2-ylprop-2-enamide
CID 958150
(E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 21207083
2-cyano-N-(hydroxyiminomethyl)-3-thiophen-2-ylprop-2-enamide
CID 135428328
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108839715

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-chlorophenyl)methyl]-2-cyano-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[(4-chlorophenyl)methyl]-2-cyano-3-thiophen-2-ylprop-2-enamide (CID 17373373) is (E)-N-[(4-chlorophenyl)methyl]-2-cyano-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[(4-chlorophenyl)methyl]-2-cyano-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[(4-chlorophenyl)methyl]-2-cyano-3-thiophen-2-ylprop-2-enamide is N#C/C(=C\c1cccs1)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of (E)-N-[(4-chlorophenyl)methyl]-2-cyano-3-thiophen-2-ylprop-2-enamide?
The InChIKey is ITFRZKHCHVFXJT-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H11ClN2OS/c16-13-5-3-11(4-6-13)10-18-15(19)12(9-17)8-14-2-1-7-20-14/h1-8H,10H2,(H,18,19)/b12-8+.
What are the key properties of (E)-N-[(4-chlorophenyl)methyl]-2-cyano-3-thiophen-2-ylprop-2-enamide?
(E)-N-[(4-chlorophenyl)methyl]-2-cyano-3-thiophen-2-ylprop-2-enamide has a molecular weight of 302.79 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-chlorophenyl)methyl]-2-cyano-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 17373373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).