2-methyl-N-[(Z)-3-[(4-methylphenyl)methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C23H22N2O2S — CID 100694827

IUPAC2-methyl-N-[(Z)-3-[(4-methylphenyl)methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCc1ccc(CNC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)cc1
InChIInChI=1S/C23H22N2O2S/c1-16-9-11-18(12-10-16)15-24-23(27)21(14-19-7-5-13-28-19)25-22(26)20-8-4-3-6-17(20)2/h3-14H,15H2,1-2H3,(H,24,27)(H,25,26)/b21-14-
InChIKeyWVORQYROWCDIHR-STZFKDTASA-N
MW390.51 g/mol
LogP4.45
Rot. Bonds6

About 2-methyl-N-[(Z)-3-[(4-methylphenyl)methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

2-methyl-N-[(Z)-3-[(4-methylphenyl)methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 100694827) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-methyl-N-[(Z)-3-[(4-methylphenyl)methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[(Z)-3-[(4-methylphenyl)methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID100694827
Molecular FormulaC23H22N2O2S
Molecular Weight390.51 g/mol
Exact Mass390.14
IUPAC Name2-methyl-N-[(Z)-3-[(4-methylphenyl)methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCc1ccc(CNC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)cc1
InChIInChI=1S/C23H22N2O2S/c1-16-9-11-18(12-10-16)15-24-23(27)21(14-19-7-5-13-28-19)25-22(26)20-8-4-3-6-17(20)2/h3-14H,15H2,1-2H3,(H,24,27)(H,25,26)/b21-14-
InChIKeyWVORQYROWCDIHR-STZFKDTASA-N
XLogP4.45
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100684749
2-methyl-N-[(Z)-3-oxo-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100584769
N-[(Z)-3-(cyclopropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide
CID 100702680
N-[(Z)-3-[[(2S)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide
CID 100547536
N-[(Z)-3-(benzylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-chlorobenzamide
CID 35794715
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-methyl-N-[(Z)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100743414
N-[3-(3-methoxypropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
CID 3104263
4-methyl-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133201596
4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100544055
2-methyl-N-[(Z)-3-oxo-3-(3-prop-2-enoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100686614
N-[(Z)-3-[2-(4-ethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
CID 100557918

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(Z)-3-[(4-methylphenyl)methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of 2-methyl-N-[(Z)-3-[(4-methylphenyl)methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 100694827) is 2-methyl-N-[(Z)-3-[(4-methylphenyl)methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[(Z)-3-[(4-methylphenyl)methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for 2-methyl-N-[(Z)-3-[(4-methylphenyl)methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is Cc1ccc(CNC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)cc1.
What is the InChIKey of 2-methyl-N-[(Z)-3-[(4-methylphenyl)methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is WVORQYROWCDIHR-STZFKDTASA-N. The full InChI is InChI=1S/C23H22N2O2S/c1-16-9-11-18(12-10-16)15-24-23(27)21(14-19-7-5-13-28-19)25-22(26)20-8-4-3-6-17(20)2/h3-14H,15H2,1-2H3,(H,24,27)(H,25,26)/b21-14-.
What are the key properties of 2-methyl-N-[(Z)-3-[(4-methylphenyl)methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
2-methyl-N-[(Z)-3-[(4-methylphenyl)methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 390.51 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(Z)-3-[(4-methylphenyl)methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 100694827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).