(E)-N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide

C31H28N2O3S — CID 18902061

IUPAC(E)-N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
SMILESCCOc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C=C/c3ccccc3)c2)c2ccccc2)cc1
InChIInChI=1S/C31H28N2O3S/c1-2-36-27-19-17-25(18-20-27)33-31(35)30(24-12-7-4-8-13-24)37-28-15-9-14-26(22-28)32-29(34)21-16-23-10-5-3-6-11-23/h3-22,30H,2H2,1H3,(H,32,34)(H,33,35)/b21-16+
InChIKeyCWDBYDHDZXRDIE-LTGZKZEYSA-N
MW508.64 g/mol
LogP7.21
Rot. Bonds10

About (E)-N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide

(E)-N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide (PubChem CID 18902061) has the molecular formula C31H28N2O3S and a molecular weight of 508.64 g/mol. Its IUPAC name is (E)-N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
PubChem CID18902061
Molecular FormulaC31H28N2O3S
Molecular Weight508.64 g/mol
Exact Mass508.18
IUPAC Name(E)-N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
SMILESCCOc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C=C/c3ccccc3)c2)c2ccccc2)cc1
InChIInChI=1S/C31H28N2O3S/c1-2-36-27-19-17-25(18-20-27)33-31(35)30(24-12-7-4-8-13-24)37-28-15-9-14-26(22-28)32-29(34)21-16-23-10-5-3-6-11-23/h3-22,30H,2H2,1H3,(H,32,34)(H,33,35)/b21-16+
InChIKeyCWDBYDHDZXRDIE-LTGZKZEYSA-N
XLogP7.21
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316518
(E)-N-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901917
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-ethoxyphenyl)-2-phenylacetamide
CID 19317382
(E)-N-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18902050
N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903501
N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902925
ethyl 4-[[2-phenyl-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
CID 21168759
(E)-N-[3-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18902029
N-(4-acetamidophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
CID 18901998
(E)-N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 21168530
(E)-4-[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896979
2-(3-acetamidophenyl)sulfanyl-N-(4-methoxyphenyl)-2-phenylacetamide
CID 18901188

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide (CID 18902061) is (E)-N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide is CCOc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C=C/c3ccccc3)c2)c2ccccc2)cc1.
What is the InChIKey of (E)-N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
The InChIKey is CWDBYDHDZXRDIE-LTGZKZEYSA-N. The full InChI is InChI=1S/C31H28N2O3S/c1-2-36-27-19-17-25(18-20-27)33-31(35)30(24-12-7-4-8-13-24)37-28-15-9-14-26(22-28)32-29(34)21-16-23-10-5-3-6-11-23/h3-22,30H,2H2,1H3,(H,32,34)(H,33,35)/b21-16+.
What are the key properties of (E)-N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
(E)-N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide has a molecular weight of 508.64 g/mol, XLogP of 7.21, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 18902061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).