[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate

C21H23NO4S — CID 9289012

IUPAC[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C/C(=O)OCC(=O)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C21H23NO4S/c1-22(14-16-8-11-18(27-3)12-9-16)20(23)15-26-21(24)13-10-17-6-4-5-7-19(17)25-2/h4-13H,14-15H2,1-3H3/b13-10+
InChIKeyZUQSFAFNDZZIMN-JLHYYAGUSA-N
MW385.49 g/mol
LogP3.63
Rot. Bonds8

About [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate

[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate (PubChem CID 9289012) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
PubChem CID9289012
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C/C(=O)OCC(=O)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C21H23NO4S/c1-22(14-16-8-11-18(27-3)12-9-16)20(23)15-26-21(24)13-10-17-6-4-5-7-19(17)25-2/h4-13H,14-15H2,1-3H3/b13-10+
InChIKeyZUQSFAFNDZZIMN-JLHYYAGUSA-N
XLogP3.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2097828
2-(2-methoxyphenoxy)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 78771599
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485600
(2-amino-2-oxoethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541550
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7433214
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200721
phenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541811
[2-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541775
[2-(ethylamino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4223995
(3,3-dimethyl-2-oxobutyl) 3-(2-methoxyphenyl)prop-2-enoate
CID 3632241
[2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8641398
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2444614

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate (CID 9289012) is [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate is COc1ccccc1/C=C/C(=O)OCC(=O)N(C)Cc1ccc(SC)cc1.
What is the InChIKey of [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
The InChIKey is ZUQSFAFNDZZIMN-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-22(14-16-8-11-18(27-3)12-9-16)20(23)15-26-21(24)13-10-17-6-4-5-7-19(17)25-2/h4-13H,14-15H2,1-3H3/b13-10+.
What are the key properties of [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate has a molecular weight of 385.49 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9289012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).