(E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)prop-2-enamide

C18H18ClNO2S — CID 2176452

IUPAC(E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO2S/c1-22-17-5-3-2-4-14(17)6-11-18(21)20-12-13-23-16-9-7-15(19)8-10-16/h2-11H,12-13H2,1H3,(H,20,21)/b11-6+
InChIKeyKRDGGJNVCZWNES-IZZDOVSWSA-N
MW347.87 g/mol
LogP4.27
Rot. Bonds7

About (E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)prop-2-enamide

(E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 2176452) has the molecular formula C18H18ClNO2S and a molecular weight of 347.87 g/mol. Its IUPAC name is (E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID2176452
Molecular FormulaC18H18ClNO2S
Molecular Weight347.87 g/mol
Exact Mass347.07
IUPAC Name(E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO2S/c1-22-17-5-3-2-4-14(17)6-11-18(21)20-12-13-23-16-9-7-15(19)8-10-16/h2-11H,12-13H2,1H3,(H,20,21)/b11-6+
InChIKeyKRDGGJNVCZWNES-IZZDOVSWSA-N
XLogP4.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)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

Related Compounds

(E)-N-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 9217685
3-(2-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide
CID 2884623
(E)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 2176380
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)urea
CID 27871847
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 9482996
2-[3-(2-methoxyphenyl)prop-2-enoylamino]acetyl chloride
CID 57046657
N-heptyl-3-(2-methoxyphenyl)prop-2-enamide
CID 3506378
N-[(4-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 926948
(E)-N-[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 9259120
(E)-3-(2-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 768479
N-benzyl-3-(2-methoxyphenyl)prop-2-enamide
CID 2927846
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 8872357

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)prop-2-enamide (CID 2176452) is (E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1/C=C/C(=O)NCCSc1ccc(Cl)cc1.
What is the InChIKey of (E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is KRDGGJNVCZWNES-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H18ClNO2S/c1-22-17-5-3-2-4-14(17)6-11-18(21)20-12-13-23-16-9-7-15(19)8-10-16/h2-11H,12-13H2,1H3,(H,20,21)/b11-6+.
What are the key properties of (E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)prop-2-enamide?
(E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 347.87 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2176452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).