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

C40H37N3O5S — CID 19309893

IUPACN-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C(=O)Nc2ccccc2OCC)c2ccccc2)c1
InChIInChI=1S/C40H37N3O5S/c1-3-47-35-24-13-11-20-30(35)26-34(43-38(44)29-18-9-6-10-19-29)39(45)41-31-21-15-22-32(27-31)49-37(28-16-7-5-8-17-28)40(46)42-33-23-12-14-25-36(33)48-4-2/h5-27,37H,3-4H2,1-2H3,(H,41,45)(H,42,46)(H,43,44)/b34-26+
InChIKeyRFVJHMBMLRWLCV-JJNGWGCYSA-N
MW671.82 g/mol
LogP8.37
Rot. Bonds14

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

N-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19309893) has the molecular formula C40H37N3O5S and a molecular weight of 671.82 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19309893
Molecular FormulaC40H37N3O5S
Molecular Weight671.82 g/mol
Exact Mass671.25
IUPAC NameN-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C(=O)Nc2ccccc2OCC)c2ccccc2)c1
InChIInChI=1S/C40H37N3O5S/c1-3-47-35-24-13-11-20-30(35)26-34(43-38(44)29-18-9-6-10-19-29)39(45)41-31-21-15-22-32(27-31)49-37(28-16-7-5-8-17-28)40(46)42-33-23-12-14-25-36(33)48-4-2/h5-27,37H,3-4H2,1-2H3,(H,41,45)(H,42,46)(H,43,44)/b34-26+
InChIKeyRFVJHMBMLRWLCV-JJNGWGCYSA-N
XLogP8.37
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.82
LogP ≤ 58.37
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-(2-ethoxyphenyl)-3-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19309878
N-[(E)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19309844
N-[(E)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309856
N-[(E)-3-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309903
N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19309877
N-[(E)-3-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309876
N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19309886
N-[(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309852
N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310171
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)-1-(2-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19303209
N-[(Z)-3-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304781

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19309893) is N-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C(=O)Nc2ccccc2OCC)c2ccccc2)c1.
What is the InChIKey of N-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is RFVJHMBMLRWLCV-JJNGWGCYSA-N. The full InChI is InChI=1S/C40H37N3O5S/c1-3-47-35-24-13-11-20-30(35)26-34(43-38(44)29-18-9-6-10-19-29)39(45)41-31-21-15-22-32(27-31)49-37(28-16-7-5-8-17-28)40(46)42-33-23-12-14-25-36(33)48-4-2/h5-27,37H,3-4H2,1-2H3,(H,41,45)(H,42,46)(H,43,44)/b34-26+.
What are the key properties of N-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 671.82 g/mol, XLogP of 8.37, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19309893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).