N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

C39H33N3O4S — CID 22190146

IUPACN-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccc(C)cc3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C39H33N3O4S/c1-26-13-15-28(16-14-26)25-35(42-37(44)31-11-7-4-8-12-31)38(45)40-33-21-23-34(24-22-33)47-36(30-9-5-3-6-10-30)39(46)41-32-19-17-29(18-20-32)27(2)43/h3-25,36H,1-2H3,(H,40,45)(H,41,46)(H,42,44)/b35-25-
InChIKeyNCCYRZOSRZSWHY-CKWSZQMZSA-N
MW639.78 g/mol
LogP8.08
Rot. Bonds11

About N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22190146) has the molecular formula C39H33N3O4S and a molecular weight of 639.78 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22190146
Molecular FormulaC39H33N3O4S
Molecular Weight639.78 g/mol
Exact Mass639.22
IUPAC NameN-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccc(C)cc3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C39H33N3O4S/c1-26-13-15-28(16-14-26)25-35(42-37(44)31-11-7-4-8-12-31)38(45)40-33-21-23-34(24-22-33)47-36(30-9-5-3-6-10-30)39(46)41-32-19-17-29(18-20-32)27(2)43/h3-25,36H,1-2H3,(H,40,45)(H,41,46)(H,42,44)/b35-25-
InChIKeyNCCYRZOSRZSWHY-CKWSZQMZSA-N
XLogP8.08
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.78
LogP ≤ 58.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(4-methylphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22190144
N-[(Z)-3-[4-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188250
N-[(Z)-3-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190130
N-[(Z)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190138
N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190134
N-[(Z)-3-[4-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190133
N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187864
N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22191224
N-[(Z)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313875
N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384298
N-[(Z)-1-(4-methylphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19715195
N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190986

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22190146) is N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is CC(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccc(C)cc3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1.
What is the InChIKey of N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is NCCYRZOSRZSWHY-CKWSZQMZSA-N. The full InChI is InChI=1S/C39H33N3O4S/c1-26-13-15-28(16-14-26)25-35(42-37(44)31-11-7-4-8-12-31)38(45)40-33-21-23-34(24-22-33)47-36(30-9-5-3-6-10-30)39(46)41-32-19-17-29(18-20-32)27(2)43/h3-25,36H,1-2H3,(H,40,45)(H,41,46)(H,42,44)/b35-25-.
What are the key properties of N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 639.78 g/mol, XLogP of 8.08, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22190146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).