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

C20H21NO4S — CID 7953119

IUPAC[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCOc1cccc(CNC(=O)COC(=O)/C=C/c2ccc(SC)cc2)c1
InChIInChI=1S/C20H21NO4S/c1-24-17-5-3-4-16(12-17)13-21-19(22)14-25-20(23)11-8-15-6-9-18(26-2)10-7-15/h3-12H,13-14H2,1-2H3,(H,21,22)/b11-8+
InChIKeyLKDMGQOEYRPIFE-DHZHZOJOSA-N
MW371.46 g/mol
LogP3.29
Rot. Bonds8

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

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 7953119) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID7953119
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCOc1cccc(CNC(=O)COC(=O)/C=C/c2ccc(SC)cc2)c1
InChIInChI=1S/C20H21NO4S/c1-24-17-5-3-4-16(12-17)13-21-19(22)14-25-20(23)11-8-15-6-9-18(26-2)10-7-15/h3-12H,13-14H2,1-2H3,(H,21,22)/b11-8+
InChIKeyLKDMGQOEYRPIFE-DHZHZOJOSA-N
XLogP3.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (CID 7953119) is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is COc1cccc(CNC(=O)COC(=O)/C=C/c2ccc(SC)cc2)c1.
What is the InChIKey of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is LKDMGQOEYRPIFE-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-24-17-5-3-4-16(12-17)13-21-19(22)14-25-20(23)11-8-15-6-9-18(26-2)10-7-15/h3-12H,13-14H2,1-2H3,(H,21,22)/b11-8+.
What are the key properties of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 371.46 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 7953119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).