[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

C25H23NO4S — CID 16533995

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1/C=C(/C(=O)OCC(=O)Nc1cccc(SC)c1)c1ccccc1
InChIInChI=1S/C25H23NO4S/c1-29-23-14-7-6-11-19(23)15-22(18-9-4-3-5-10-18)25(28)30-17-24(27)26-20-12-8-13-21(16-20)31-2/h3-16H,17H2,1-2H3,(H,26,27)/b22-15+
InChIKeyYNWSHSWSIJUPRK-PXLXIMEGSA-N
MW433.53 g/mol
LogP5.14
Rot. Bonds8

About [2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (PubChem CID 16533995) has the molecular formula C25H23NO4S and a molecular weight of 433.53 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
PubChem CID16533995
Molecular FormulaC25H23NO4S
Molecular Weight433.53 g/mol
Exact Mass433.13
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1/C=C(/C(=O)OCC(=O)Nc1cccc(SC)c1)c1ccccc1
InChIInChI=1S/C25H23NO4S/c1-29-23-14-7-6-11-19(23)15-22(18-9-4-3-5-10-18)25(28)30-17-24(27)26-20-12-8-13-21(16-20)31-2/h3-16H,17H2,1-2H3,(H,26,27)/b22-15+
InChIKeyYNWSHSWSIJUPRK-PXLXIMEGSA-N
XLogP5.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448232
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2460171
(2-amino-2-oxoethyl) 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 5025744
[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7845993
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 31143401
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2388591
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2513845
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2602268
[2-(3-methylsulfanylanilino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284877
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7702649
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448214
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865594

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (CID 16533995) is [2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is COc1ccccc1/C=C(/C(=O)OCC(=O)Nc1cccc(SC)c1)c1ccccc1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The InChIKey is YNWSHSWSIJUPRK-PXLXIMEGSA-N. The full InChI is InChI=1S/C25H23NO4S/c1-29-23-14-7-6-11-19(23)15-22(18-9-4-3-5-10-18)25(28)30-17-24(27)26-20-12-8-13-21(16-20)31-2/h3-16H,17H2,1-2H3,(H,26,27)/b22-15+.
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate has a molecular weight of 433.53 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 16533995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).