2-methyl-N-[(Z)-3-oxo-3-(3-prop-2-enoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C24H22N2O3S — CID 100686614

IUPAC2-methyl-N-[(Z)-3-oxo-3-(3-prop-2-enoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESC=CCOc1cccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)c1
InChIInChI=1S/C24H22N2O3S/c1-3-13-29-19-10-6-9-18(15-19)25-24(28)22(16-20-11-7-14-30-20)26-23(27)21-12-5-4-8-17(21)2/h3-12,14-16H,1,13H2,2H3,(H,25,28)(H,26,27)/b22-16-
InChIKeyADNFNIWTBFFEPP-JWGURIENSA-N
MW418.52 g/mol
LogP5.03
Rot. Bonds8

About 2-methyl-N-[(Z)-3-oxo-3-(3-prop-2-enoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide

2-methyl-N-[(Z)-3-oxo-3-(3-prop-2-enoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 100686614) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-methyl-N-[(Z)-3-oxo-3-(3-prop-2-enoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[(Z)-3-oxo-3-(3-prop-2-enoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID100686614
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name2-methyl-N-[(Z)-3-oxo-3-(3-prop-2-enoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESC=CCOc1cccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)c1
InChIInChI=1S/C24H22N2O3S/c1-3-13-29-19-10-6-9-18(15-19)25-24(28)22(16-20-11-7-14-30-20)26-23(27)21-12-5-4-8-17(21)2/h3-12,14-16H,1,13H2,2H3,(H,25,28)(H,26,27)/b22-16-
InChIKeyADNFNIWTBFFEPP-JWGURIENSA-N
XLogP5.03
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-N-[(Z)-3-oxo-3-(3-prop-2-enoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]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

2-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17086820
2-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100684749
N-[(Z)-3-(cyclopropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide
CID 100702680
N-[(Z)-3-(3-acetylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2262889
2-methyl-N-[(Z)-3-[(4-methylphenyl)methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100694827
N-[(Z)-3-(3,4-dimethylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide
CID 100691754
N-[(E)-3-(3-acetylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide
CID 5347264
N-[(Z)-1-(furan-2-yl)-3-(3-methoxyanilino)-3-oxoprop-1-en-2-yl]-2-methylbenzamide
CID 100526931
N-[3-(3-acetylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide
CID 4687840
N-(3-anilino-3-oxo-1-thiophen-2-ylprop-1-en-2-yl)benzamide
CID 783464
N-[(Z)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide
CID 125063861
2-fluoro-N-(3-prop-2-enoxyphenyl)benzamide
CID 6461638

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(Z)-3-oxo-3-(3-prop-2-enoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of 2-methyl-N-[(Z)-3-oxo-3-(3-prop-2-enoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 100686614) is 2-methyl-N-[(Z)-3-oxo-3-(3-prop-2-enoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[(Z)-3-oxo-3-(3-prop-2-enoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for 2-methyl-N-[(Z)-3-oxo-3-(3-prop-2-enoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide is C=CCOc1cccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)c1.
What is the InChIKey of 2-methyl-N-[(Z)-3-oxo-3-(3-prop-2-enoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is ADNFNIWTBFFEPP-JWGURIENSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-3-13-29-19-10-6-9-18(15-19)25-24(28)22(16-20-11-7-14-30-20)26-23(27)21-12-5-4-8-17(21)2/h3-12,14-16H,1,13H2,2H3,(H,25,28)(H,26,27)/b22-16-.
What are the key properties of 2-methyl-N-[(Z)-3-oxo-3-(3-prop-2-enoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
2-methyl-N-[(Z)-3-oxo-3-(3-prop-2-enoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 418.52 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(Z)-3-oxo-3-(3-prop-2-enoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 100686614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).