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

C37H31N3O3S — CID 19313875

IUPACN-[(Z)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C37H31N3O3S/c1-26-20-22-27(23-21-26)24-33(40-35(41)29-14-7-3-8-15-29)36(42)39-31-18-11-19-32(25-31)44-34(28-12-5-2-6-13-28)37(43)38-30-16-9-4-10-17-30/h2-25,34H,1H3,(H,38,43)(H,39,42)(H,40,41)/b33-24-
InChIKeyIBEAWDUUPNCWDK-GIBOGKFOSA-N
MW597.74 g/mol
LogP7.88
Rot. Bonds10

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

N-[(Z)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19313875) has the molecular formula C37H31N3O3S and a molecular weight of 597.74 g/mol. Its IUPAC name is N-[(Z)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19313875
Molecular FormulaC37H31N3O3S
Molecular Weight597.74 g/mol
Exact Mass597.21
IUPAC NameN-[(Z)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C37H31N3O3S/c1-26-20-22-27(23-21-26)24-33(40-35(41)29-14-7-3-8-15-29)36(42)39-31-18-11-19-32(25-31)44-34(28-12-5-2-6-13-28)37(43)38-30-16-9-4-10-17-30/h2-25,34H,1H3,(H,38,43)(H,39,42)(H,40,41)/b33-24-
InChIKeyIBEAWDUUPNCWDK-GIBOGKFOSA-N
XLogP7.88
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.74
LogP ≤ 57.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313897
N-[(Z)-3-[3-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313921
N-[(Z)-1-(4-methylphenyl)-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19313898
N-[(Z)-3-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313899
N-[(Z)-3-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313895
N-[(Z)-1-(4-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315340
N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313946
N-[(E)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308979
N-[(E)-1-(4-methylphenyl)-3-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19313910
N-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310729
N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19320876
N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313685

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19313875) is N-[(Z)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccccc3)c3ccccc3)c2)cc1.
What is the InChIKey of N-[(Z)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is IBEAWDUUPNCWDK-GIBOGKFOSA-N. The full InChI is InChI=1S/C37H31N3O3S/c1-26-20-22-27(23-21-26)24-33(40-35(41)29-14-7-3-8-15-29)36(42)39-31-18-11-19-32(25-31)44-34(28-12-5-2-6-13-28)37(43)38-30-16-9-4-10-17-30/h2-25,34H,1H3,(H,38,43)(H,39,42)(H,40,41)/b33-24-.
What are the key properties of N-[(Z)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 597.74 g/mol, XLogP of 7.88, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19313875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).