ethyl 4-[[2-phenyl-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate

C32H28N2O4S — CID 21168759

IUPACethyl 4-[[2-phenyl-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)/C=C/c3ccccc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C32H28N2O4S/c1-2-38-32(37)25-14-16-27(17-15-25)34-31(36)30(24-11-7-4-8-12-24)39-28-20-18-26(19-21-28)33-29(35)22-13-23-9-5-3-6-10-23/h3-22,30H,2H2,1H3,(H,33,35)(H,34,36)/b22-13+
InChIKeyXZZPJAGNEGZSTA-LPYMAVHISA-N
MW536.65 g/mol
LogP6.99
Rot. Bonds10

About ethyl 4-[[2-phenyl-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate

ethyl 4-[[2-phenyl-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate (PubChem CID 21168759) has the molecular formula C32H28N2O4S and a molecular weight of 536.65 g/mol. Its IUPAC name is ethyl 4-[[2-phenyl-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-phenyl-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
PubChem CID21168759
Molecular FormulaC32H28N2O4S
Molecular Weight536.65 g/mol
Exact Mass536.18
IUPAC Nameethyl 4-[[2-phenyl-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)/C=C/c3ccccc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C32H28N2O4S/c1-2-38-32(37)25-14-16-27(17-15-25)34-31(36)30(24-11-7-4-8-12-24)39-28-20-18-26(19-21-28)33-29(35)22-13-23-9-5-3-6-10-23/h3-22,30H,2H2,1H3,(H,33,35)(H,34,36)/b22-13+
InChIKeyXZZPJAGNEGZSTA-LPYMAVHISA-N
XLogP6.99
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 21168530
(E)-N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18902061
ethyl 4-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzoate
CID 766243
ethyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
CID 766245
ethyl 4-[(2-phenyl-2-pyridin-2-ylsulfanylacetyl)amino]benzoate
CID 123132769
ethyl 4-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 18903193
(E)-4-[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896979
(E)-N-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 23096846
ethyl 4-[(4-bromo-5-phenylpenta-2,4-dienoyl)amino]benzoate
CID 3512602
4-[3-[2-(4-ethoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897229
(E)-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 21168696
ethyl 4-[[(Z)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoate
CID 2296419

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-phenyl-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-phenyl-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate (CID 21168759) is ethyl 4-[[2-phenyl-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-phenyl-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-phenyl-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)/C=C/c3ccccc3)cc2)c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[2-phenyl-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate?
The InChIKey is XZZPJAGNEGZSTA-LPYMAVHISA-N. The full InChI is InChI=1S/C32H28N2O4S/c1-2-38-32(37)25-14-16-27(17-15-25)34-31(36)30(24-11-7-4-8-12-24)39-28-20-18-26(19-21-28)33-29(35)22-13-23-9-5-3-6-10-23/h3-22,30H,2H2,1H3,(H,33,35)(H,34,36)/b22-13+.
What are the key properties of ethyl 4-[[2-phenyl-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-phenyl-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate has a molecular weight of 536.65 g/mol, XLogP of 6.99, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-phenyl-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 21168759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).