[2-(4-methoxyanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate

C18H19NO4S — CID 2380163

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESCOc1ccc(NC(=O)COC(=O)CCSc2ccccc2)cc1
InChIInChI=1S/C18H19NO4S/c1-22-15-9-7-14(8-10-15)19-17(20)13-23-18(21)11-12-24-16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,19,20)
InChIKeyOZGDLFHVPZNTQU-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.36
Rot. Bonds8

About [2-(4-methoxyanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate

[2-(4-methoxyanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate (PubChem CID 2380163) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
PubChem CID2380163
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESCOc1ccc(NC(=O)COC(=O)CCSc2ccccc2)cc1
InChIInChI=1S/C18H19NO4S/c1-22-15-9-7-14(8-10-15)19-17(20)13-23-18(21)11-12-24-16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,19,20)
InChIKeyOZGDLFHVPZNTQU-UHFFFAOYSA-N
XLogP3.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate (CID 2380163) is [2-(4-methoxyanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate is COc1ccc(NC(=O)COC(=O)CCSc2ccccc2)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The InChIKey is OZGDLFHVPZNTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-22-15-9-7-14(8-10-15)19-17(20)13-23-18(21)11-12-24-16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,19,20).
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
[2-(4-methoxyanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate has a molecular weight of 345.42 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 2380163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).