[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate

C25H29NO6S — CID 27197789

IUPAC[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C/C(=O)OCC(=O)c2ccc(SC)c(NC(C)=O)c2)cc1OCC
InChIInChI=1S/C25H29NO6S/c1-5-13-31-22-10-7-18(14-23(22)30-6-2)8-12-25(29)32-16-21(28)19-9-11-24(33-4)20(15-19)26-17(3)27/h7-12,14-15H,5-6,13,16H2,1-4H3,(H,26,27)/b12-8+
InChIKeyCSMLWYDQKHXUGJ-XYOKQWHBSA-N
MW471.58 g/mol
LogP4.99
Rot. Bonds12

About [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate

[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate (PubChem CID 27197789) has the molecular formula C25H29NO6S and a molecular weight of 471.58 g/mol. Its IUPAC name is [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
PubChem CID27197789
Molecular FormulaC25H29NO6S
Molecular Weight471.58 g/mol
Exact Mass471.17
IUPAC Name[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C/C(=O)OCC(=O)c2ccc(SC)c(NC(C)=O)c2)cc1OCC
InChIInChI=1S/C25H29NO6S/c1-5-13-31-22-10-7-18(14-23(22)30-6-2)8-12-25(29)32-16-21(28)19-9-11-24(33-4)20(15-19)26-17(3)27/h7-12,14-15H,5-6,13,16H2,1-4H3,(H,26,27)/b12-8+
InChIKeyCSMLWYDQKHXUGJ-XYOKQWHBSA-N
XLogP4.99
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 7549383
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 30782197
[2-(3-methylbutylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 35963987
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7432330
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 7904289
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 7904324
(E)-3-(3-ethoxy-4-propoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 134016624
N-(2-acetamido-5-chlorophenyl)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide
CID 76878434
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 55326967
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 8848979
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 26968947
3-[3-(3-ethoxy-4-propoxyphenyl)prop-2-enoylamino]-N-ethyl-4-methylbenzamide
CID 55782534

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate (CID 27197789) is [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate is CCCOc1ccc(/C=C/C(=O)OCC(=O)c2ccc(SC)c(NC(C)=O)c2)cc1OCC.
What is the InChIKey of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?
The InChIKey is CSMLWYDQKHXUGJ-XYOKQWHBSA-N. The full InChI is InChI=1S/C25H29NO6S/c1-5-13-31-22-10-7-18(14-23(22)30-6-2)8-12-25(29)32-16-21(28)19-9-11-24(33-4)20(15-19)26-17(3)27/h7-12,14-15H,5-6,13,16H2,1-4H3,(H,26,27)/b12-8+.
What are the key properties of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate has a molecular weight of 471.58 g/mol, XLogP of 4.99, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 27197789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).