[2-(3-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate

C19H21NO4S — CID 42962958

IUPAC[2-(3-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCOc1cccc(NC(=O)COC(=O)CCSc2ccc(C)cc2)c1
InChIInChI=1S/C19H21NO4S/c1-14-6-8-17(9-7-14)25-11-10-19(22)24-13-18(21)20-15-4-3-5-16(12-15)23-2/h3-9,12H,10-11,13H2,1-2H3,(H,20,21)
InChIKeyNQQLUXLFDKHROQ-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.67
Rot. Bonds8

About [2-(3-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate

[2-(3-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate (PubChem CID 42962958) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
PubChem CID42962958
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name[2-(3-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCOc1cccc(NC(=O)COC(=O)CCSc2ccc(C)cc2)c1
InChIInChI=1S/C19H21NO4S/c1-14-6-8-17(9-7-14)25-11-10-19(22)24-13-18(21)20-15-4-3-5-16(12-15)23-2/h3-9,12H,10-11,13H2,1-2H3,(H,20,21)
InChIKeyNQQLUXLFDKHROQ-UHFFFAOYSA-N
XLogP3.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191781
[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856128
[2-(3-nitroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856463
[2-(3-methoxyanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8547908
[2-(3-methoxyanilino)-2-oxoethyl] 2-(4-methylphenoxy)acetate
CID 35778947
[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856195
[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840800
[2-(3-acetamidoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 8821487
[2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8547921
N-(3,5-dimethoxyphenyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 23973490
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 18282994
[2-(3-methoxyanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 2588862

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate (CID 42962958) is [2-(3-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate is COc1cccc(NC(=O)COC(=O)CCSc2ccc(C)cc2)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is NQQLUXLFDKHROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-14-6-8-17(9-7-14)25-11-10-19(22)24-13-18(21)20-15-4-3-5-16(12-15)23-2/h3-9,12H,10-11,13H2,1-2H3,(H,20,21).
What are the key properties of [2-(3-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
[2-(3-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 359.45 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 42962958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).