ethyl (Z)-3-[2-(2-methylsulfanylphenyl)anilino]-2,3-diphenylprop-2-enoate

C30H27NO2S — CID 10073197

IUPACethyl (Z)-3-[2-(2-methylsulfanylphenyl)anilino]-2,3-diphenylprop-2-enoate
SMILESCCOC(=O)/C(=C(\Nc1ccccc1-c1ccccc1SC)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H27NO2S/c1-3-33-30(32)28(22-14-6-4-7-15-22)29(23-16-8-5-9-17-23)31-26-20-12-10-18-24(26)25-19-11-13-21-27(25)34-2/h4-21,31H,3H2,1-2H3/b29-28-
InChIKeyDXABSNLGVMOKJL-ZIADKAODSA-N
MW465.62 g/mol
LogP7.62
Rot. Bonds8

About ethyl (Z)-3-[2-(2-methylsulfanylphenyl)anilino]-2,3-diphenylprop-2-enoate

ethyl (Z)-3-[2-(2-methylsulfanylphenyl)anilino]-2,3-diphenylprop-2-enoate (PubChem CID 10073197) has the molecular formula C30H27NO2S and a molecular weight of 465.62 g/mol. Its IUPAC name is ethyl (Z)-3-[2-(2-methylsulfanylphenyl)anilino]-2,3-diphenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[2-(2-methylsulfanylphenyl)anilino]-2,3-diphenylprop-2-enoate
PubChem CID10073197
Molecular FormulaC30H27NO2S
Molecular Weight465.62 g/mol
Exact Mass465.18
IUPAC Nameethyl (Z)-3-[2-(2-methylsulfanylphenyl)anilino]-2,3-diphenylprop-2-enoate
SMILESCCOC(=O)/C(=C(\Nc1ccccc1-c1ccccc1SC)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H27NO2S/c1-3-33-30(32)28(22-14-6-4-7-15-22)29(23-16-8-5-9-17-23)31-26-20-12-10-18-24(26)25-19-11-13-21-27(25)34-2/h4-21,31H,3H2,1-2H3/b29-28-
InChIKeyDXABSNLGVMOKJL-ZIADKAODSA-N
XLogP7.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-anilino-2,3-diphenylprop-2-enoate
CID 101468495
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
ethyl 2,3-diphenylbut-2-enoate
CID 175493323
ethyl 3,3-dichloro-2-phenylprop-2-enoate
CID 121217995
ethyl (E)-3-acetamido-2-(4-methylphenyl)-3-phenylprop-2-enoate
CID 42638338
diethyl 2-(2-methylsulfanylanilino)propanedioate
CID 15142020
ethyl (Z)-3-hydroxy-2,4-diphenylbut-2-enoate
CID 134119528
ethyl (Z)-2,3-bis(4-methylphenyl)-3-phenylprop-2-enoate
CID 177397823
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 4-[(2-methylsulfanylphenyl)carbamoyl]piperazine-1-carboxylate
CID 3351841
ethyl (Z)-3-amino-3-(4-methylsulfonylphenyl)-2-phenylprop-2-enoate
CID 142816161
ethyl 2-benzamido-4-methylpent-2-enoate
CID 174918416

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[2-(2-methylsulfanylphenyl)anilino]-2,3-diphenylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-[2-(2-methylsulfanylphenyl)anilino]-2,3-diphenylprop-2-enoate (CID 10073197) is ethyl (Z)-3-[2-(2-methylsulfanylphenyl)anilino]-2,3-diphenylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[2-(2-methylsulfanylphenyl)anilino]-2,3-diphenylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[2-(2-methylsulfanylphenyl)anilino]-2,3-diphenylprop-2-enoate is CCOC(=O)/C(=C(\Nc1ccccc1-c1ccccc1SC)c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (Z)-3-[2-(2-methylsulfanylphenyl)anilino]-2,3-diphenylprop-2-enoate?
The InChIKey is DXABSNLGVMOKJL-ZIADKAODSA-N. The full InChI is InChI=1S/C30H27NO2S/c1-3-33-30(32)28(22-14-6-4-7-15-22)29(23-16-8-5-9-17-23)31-26-20-12-10-18-24(26)25-19-11-13-21-27(25)34-2/h4-21,31H,3H2,1-2H3/b29-28-.
What are the key properties of ethyl (Z)-3-[2-(2-methylsulfanylphenyl)anilino]-2,3-diphenylprop-2-enoate?
ethyl (Z)-3-[2-(2-methylsulfanylphenyl)anilino]-2,3-diphenylprop-2-enoate has a molecular weight of 465.62 g/mol, XLogP of 7.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[2-(2-methylsulfanylphenyl)anilino]-2,3-diphenylprop-2-enoate is sourced from PubChem (CID 10073197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).