N-methyl-4-[(E)-3-oxo-3-(2-phenylsulfanylethylamino)prop-1-enyl]benzamide

C19H20N2O2S — CID 134002494

IUPACN-methyl-4-[(E)-3-oxo-3-(2-phenylsulfanylethylamino)prop-1-enyl]benzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCCSc2ccccc2)cc1
InChIInChI=1S/C19H20N2O2S/c1-20-19(23)16-10-7-15(8-11-16)9-12-18(22)21-13-14-24-17-5-3-2-4-6-17/h2-12H,13-14H2,1H3,(H,20,23)(H,21,22)/b12-9+
InChIKeyYHJGGXQTGZRVGV-FMIVXFBMSA-N
MW340.45 g/mol
LogP2.97
Rot. Bonds7

About N-methyl-4-[(E)-3-oxo-3-(2-phenylsulfanylethylamino)prop-1-enyl]benzamide

N-methyl-4-[(E)-3-oxo-3-(2-phenylsulfanylethylamino)prop-1-enyl]benzamide (PubChem CID 134002494) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is N-methyl-4-[(E)-3-oxo-3-(2-phenylsulfanylethylamino)prop-1-enyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[(E)-3-oxo-3-(2-phenylsulfanylethylamino)prop-1-enyl]benzamide
PubChem CID134002494
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC NameN-methyl-4-[(E)-3-oxo-3-(2-phenylsulfanylethylamino)prop-1-enyl]benzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCCSc2ccccc2)cc1
InChIInChI=1S/C19H20N2O2S/c1-20-19(23)16-10-7-15(8-11-16)9-12-18(22)21-13-14-24-17-5-3-2-4-6-17/h2-12H,13-14H2,1H3,(H,20,23)(H,21,22)/b12-9+
InChIKeyYHJGGXQTGZRVGV-FMIVXFBMSA-N
XLogP2.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.97
H-Bond Donors ≤ 52
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 N-methyl-4-[(E)-3-oxo-3-(2-phenylsulfanylethylamino)prop-1-enyl]benzamide 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

4-[(E)-3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134002699
3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2873741
(E)-3-(3-chlorophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 9482873
4-[(E)-3-[3-(2-methoxyethoxy)propylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134035141
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 5350424
N-methyl-4-[(E)-3-[2-(3-methylphenoxy)ethylamino]-3-oxoprop-1-enyl]benzamide
CID 134062147
(E)-3-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2281810
(E)-N-(2-phenylsulfanylethyl)-3-thiophen-2-ylprop-2-enamide
CID 9483071
(E)-3-(4-methoxyphenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide
CID 2274721
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
(E)-N-[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 9259120
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 9482996

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(E)-3-oxo-3-(2-phenylsulfanylethylamino)prop-1-enyl]benzamide?
The IUPAC name of N-methyl-4-[(E)-3-oxo-3-(2-phenylsulfanylethylamino)prop-1-enyl]benzamide (CID 134002494) is N-methyl-4-[(E)-3-oxo-3-(2-phenylsulfanylethylamino)prop-1-enyl]benzamide.
What is the SMILES notation for N-methyl-4-[(E)-3-oxo-3-(2-phenylsulfanylethylamino)prop-1-enyl]benzamide?
The canonical SMILES for N-methyl-4-[(E)-3-oxo-3-(2-phenylsulfanylethylamino)prop-1-enyl]benzamide is CNC(=O)c1ccc(/C=C/C(=O)NCCSc2ccccc2)cc1.
What is the InChIKey of N-methyl-4-[(E)-3-oxo-3-(2-phenylsulfanylethylamino)prop-1-enyl]benzamide?
The InChIKey is YHJGGXQTGZRVGV-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-20-19(23)16-10-7-15(8-11-16)9-12-18(22)21-13-14-24-17-5-3-2-4-6-17/h2-12H,13-14H2,1H3,(H,20,23)(H,21,22)/b12-9+.
What are the key properties of N-methyl-4-[(E)-3-oxo-3-(2-phenylsulfanylethylamino)prop-1-enyl]benzamide?
N-methyl-4-[(E)-3-oxo-3-(2-phenylsulfanylethylamino)prop-1-enyl]benzamide has a molecular weight of 340.45 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(E)-3-oxo-3-(2-phenylsulfanylethylamino)prop-1-enyl]benzamide is sourced from PubChem (CID 134002494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).