N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C39H35N3O5S — CID 19310171

IUPACN-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccccc3OC)c3ccccc3)c2)cc1
InChIInChI=1S/C39H35N3O5S/c1-3-47-31-23-21-27(22-24-31)25-34(42-37(43)29-15-8-5-9-16-29)38(44)40-30-17-12-18-32(26-30)48-36(28-13-6-4-7-14-28)39(45)41-33-19-10-11-20-35(33)46-2/h4-26,36H,3H2,1-2H3,(H,40,44)(H,41,45)(H,42,43)/b34-25+
InChIKeyBWOWYVKHZRLQKO-YQCHCMBFSA-N
MW657.79 g/mol
LogP7.98
Rot. Bonds13

About N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19310171) has the molecular formula C39H35N3O5S and a molecular weight of 657.79 g/mol. Its IUPAC name is N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19310171
Molecular FormulaC39H35N3O5S
Molecular Weight657.79 g/mol
Exact Mass657.23
IUPAC NameN-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccccc3OC)c3ccccc3)c2)cc1
InChIInChI=1S/C39H35N3O5S/c1-3-47-31-23-21-27(22-24-31)25-34(42-37(43)29-15-8-5-9-16-29)38(44)40-30-17-12-18-32(26-30)48-36(28-13-6-4-7-14-28)39(45)41-33-19-10-11-20-35(33)46-2/h4-26,36H,3H2,1-2H3,(H,40,44)(H,41,45)(H,42,43)/b34-25+
InChIKeyBWOWYVKHZRLQKO-YQCHCMBFSA-N
XLogP7.98
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.79
LogP ≤ 57.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310172
N-[(E)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310169
N-[(E)-3-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310164
N-[(E)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19312763
N-[(E)-3-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314776
N-[(E)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314491
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-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309893
N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310096
N-[(E)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308979
N-[(Z)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313339
N-[(E)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309017

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19310171) is N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccccc3OC)c3ccccc3)c2)cc1.
What is the InChIKey of N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is BWOWYVKHZRLQKO-YQCHCMBFSA-N. The full InChI is InChI=1S/C39H35N3O5S/c1-3-47-31-23-21-27(22-24-31)25-34(42-37(43)29-15-8-5-9-16-29)38(44)40-30-17-12-18-32(26-30)48-36(28-13-6-4-7-14-28)39(45)41-33-19-10-11-20-35(33)46-2/h4-26,36H,3H2,1-2H3,(H,40,44)(H,41,45)(H,42,43)/b34-25+.
What are the key properties of N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 657.79 g/mol, XLogP of 7.98, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19310171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).