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

C38H33N3O3S — CID 22190138

IUPACN-[(Z)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccccc3C)c3ccccc3)cc2)cc1
InChIInChI=1S/C38H33N3O3S/c1-26-17-19-28(20-18-26)25-34(41-36(42)30-14-7-4-8-15-30)37(43)39-31-21-23-32(24-22-31)45-35(29-12-5-3-6-13-29)38(44)40-33-16-10-9-11-27(33)2/h3-25,35H,1-2H3,(H,39,43)(H,40,44)(H,41,42)/b34-25-
InChIKeyOTFSEVWZDHLPQR-NQUVTRGKSA-N
MW611.77 g/mol
LogP8.19
Rot. Bonds10

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

N-[(Z)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22190138) has the molecular formula C38H33N3O3S and a molecular weight of 611.77 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22190138
Molecular FormulaC38H33N3O3S
Molecular Weight611.77 g/mol
Exact Mass611.22
IUPAC NameN-[(Z)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccccc3C)c3ccccc3)cc2)cc1
InChIInChI=1S/C38H33N3O3S/c1-26-17-19-28(20-18-26)25-34(41-36(42)30-14-7-4-8-15-30)37(43)39-31-21-23-32(24-22-31)45-35(29-12-5-3-6-13-29)38(44)40-33-16-10-9-11-27(33)2/h3-25,35H,1-2H3,(H,39,43)(H,40,44)(H,41,42)/b34-25-
InChIKeyOTFSEVWZDHLPQR-NQUVTRGKSA-N
XLogP8.19
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.77
LogP ≤ 58.19
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-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188248
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)-1-(4-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22186568
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-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190146
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)-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-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188244
N-[(Z)-3-[4-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189713
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)-1-(3-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22186988

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22190138) is N-[(Z)-3-[4-[2-(2-methylanilino)-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-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccccc3C)c3ccccc3)cc2)cc1.
What is the InChIKey of N-[(Z)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is OTFSEVWZDHLPQR-NQUVTRGKSA-N. The full InChI is InChI=1S/C38H33N3O3S/c1-26-17-19-28(20-18-26)25-34(41-36(42)30-14-7-4-8-15-30)37(43)39-31-21-23-32(24-22-31)45-35(29-12-5-3-6-13-29)38(44)40-33-16-10-9-11-27(33)2/h3-25,35H,1-2H3,(H,39,43)(H,40,44)(H,41,42)/b34-25-.
What are the key properties of N-[(Z)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 611.77 g/mol, XLogP of 8.19, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22190138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).