[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

C20H19NO4S — CID 2518994

IUPAC[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)Nc2ccccc2C(C)=O)cc1
InChIInChI=1S/C20H19NO4S/c1-14(22)17-5-3-4-6-18(17)21-19(23)13-25-20(24)12-9-15-7-10-16(26-2)11-8-15/h3-12H,13H2,1-2H3,(H,21,23)/b12-9+
InChIKeyBYILEXYGJPUMOF-FMIVXFBMSA-N
MW369.44 g/mol
LogP3.81
Rot. Bonds7

About [2-(2-acetylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 2518994) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is [2-(2-acetylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID2518994
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCC(=O)Nc2ccccc2C(C)=O)cc1
InChIInChI=1S/C20H19NO4S/c1-14(22)17-5-3-4-6-18(17)21-19(23)13-25-20(24)12-9-15-7-10-16(26-2)11-8-15/h3-12H,13H2,1-2H3,(H,21,23)/b12-9+
InChIKeyBYILEXYGJPUMOF-FMIVXFBMSA-N
XLogP3.81
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2406006
[2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953278
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882686
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2490916
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953332
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2503702
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7881985
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724299
[2-(2-acetylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4621174
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2125651
[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 9010901
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6213361

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (CID 2518994) is [2-(2-acetylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-acetylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for [2-(2-acetylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is CSc1ccc(/C=C/C(=O)OCC(=O)Nc2ccccc2C(C)=O)cc1.
What is the InChIKey of [2-(2-acetylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is BYILEXYGJPUMOF-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-14(22)17-5-3-4-6-18(17)21-19(23)13-25-20(24)12-9-15-7-10-16(26-2)11-8-15/h3-12H,13H2,1-2H3,(H,21,23)/b12-9+.
What are the key properties of [2-(2-acetylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 369.44 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 2518994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).