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

C39H35N3O4S — CID 22189955

IUPACN-[(Z)-3-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3cccc(C)c3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C39H35N3O4S/c1-3-46-33-21-17-31(18-22-33)41-39(45)36(29-13-6-4-7-14-29)47-34-23-19-32(20-24-34)40-38(44)35(26-28-12-10-11-27(2)25-28)42-37(43)30-15-8-5-9-16-30/h4-26,36H,3H2,1-2H3,(H,40,44)(H,41,45)(H,42,43)/b35-26-
InChIKeyNQTNODVRFNRAQC-JYUHDHNASA-N
MW641.79 g/mol
LogP8.28
Rot. Bonds12

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

N-[(Z)-3-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22189955) has the molecular formula C39H35N3O4S and a molecular weight of 641.79 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22189955
Molecular FormulaC39H35N3O4S
Molecular Weight641.79 g/mol
Exact Mass641.23
IUPAC NameN-[(Z)-3-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3cccc(C)c3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C39H35N3O4S/c1-3-46-33-21-17-31(18-22-33)41-39(45)36(29-13-6-4-7-14-29)47-34-23-19-32(20-24-34)40-38(44)35(26-28-12-10-11-27(2)25-28)42-37(43)30-15-8-5-9-16-30/h4-26,36H,3H2,1-2H3,(H,40,44)(H,41,45)(H,42,43)/b35-26-
InChIKeyNQTNODVRFNRAQC-JYUHDHNASA-N
XLogP8.28
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.79
LogP ≤ 58.28
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-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191005
N-[(Z)-3-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187405
N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22187430
N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714456
N-[(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189915
N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22187427
N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22187419
N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 23099727
N-[(Z)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21383547
N-[(E)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310147
N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187024
N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22190865

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22189955) is N-[(Z)-3-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3cccc(C)c3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1.
What is the InChIKey of N-[(Z)-3-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is NQTNODVRFNRAQC-JYUHDHNASA-N. The full InChI is InChI=1S/C39H35N3O4S/c1-3-46-33-21-17-31(18-22-33)41-39(45)36(29-13-6-4-7-14-29)47-34-23-19-32(20-24-34)40-38(44)35(26-28-12-10-11-27(2)25-28)42-37(43)30-15-8-5-9-16-30/h4-26,36H,3H2,1-2H3,(H,40,44)(H,41,45)(H,42,43)/b35-26-.
What are the key properties of N-[(Z)-3-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 641.79 g/mol, XLogP of 8.28, 12 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-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22189955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).