(E)-N-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide

C25H24N2O3S — CID 18901917

IUPAC(E)-N-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
SMILESCCOc1ccc(NC(=O)CSc2cccc(NC(=O)/C=C/c3ccccc3)c2)cc1
InChIInChI=1S/C25H24N2O3S/c1-2-30-22-14-12-20(13-15-22)26-25(29)18-31-23-10-6-9-21(17-23)27-24(28)16-11-19-7-4-3-5-8-19/h3-17H,2,18H2,1H3,(H,26,29)(H,27,28)/b16-11+
InChIKeyFZPGDFIHJGQATN-LFIBNONCSA-N
MW432.55 g/mol
LogP5.47
Rot. Bonds9

About (E)-N-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide

(E)-N-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide (PubChem CID 18901917) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is (E)-N-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
PubChem CID18901917
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Name(E)-N-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
SMILESCCOc1ccc(NC(=O)CSc2cccc(NC(=O)/C=C/c3ccccc3)c2)cc1
InChIInChI=1S/C25H24N2O3S/c1-2-30-22-14-12-20(13-15-22)26-25(29)18-31-23-10-6-9-21(17-23)27-24(28)16-11-19-7-4-3-5-8-19/h3-17H,2,18H2,1H3,(H,26,29)(H,27,28)/b16-11+
InChIKeyFZPGDFIHJGQATN-LFIBNONCSA-N
XLogP5.47
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.47
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

(E)-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901896
(E)-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901911
4-[[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 18901930
N-(4-ethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316374
N-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
CID 18905949
(E)-N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18902061
ethyl 3-oxo-4-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoate
CID 19318472
N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316662
(E)-N-(3-ethoxyphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227150
2-(3-chlorophenyl)sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 2949616
(E)-N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901879
(E)-N-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 19299456

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide (CID 18901917) is (E)-N-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide is CCOc1ccc(NC(=O)CSc2cccc(NC(=O)/C=C/c3ccccc3)c2)cc1.
What is the InChIKey of (E)-N-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
The InChIKey is FZPGDFIHJGQATN-LFIBNONCSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-2-30-22-14-12-20(13-15-22)26-25(29)18-31-23-10-6-9-21(17-23)27-24(28)16-11-19-7-4-3-5-8-19/h3-17H,2,18H2,1H3,(H,26,29)(H,27,28)/b16-11+.
What are the key properties of (E)-N-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide?
(E)-N-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide has a molecular weight of 432.55 g/mol, XLogP of 5.47, 9 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-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 18901917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).