[2-(2-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate

C18H19NO3S — CID 2433040

IUPAC[2-(2-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESCc1ccccc1NC(=O)COC(=O)CCSc1ccccc1
InChIInChI=1S/C18H19NO3S/c1-14-7-5-6-10-16(14)19-17(20)13-22-18(21)11-12-23-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,19,20)
InChIKeyWOHCVQQOYHGUEG-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.66
Rot. Bonds7

About [2-(2-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate

[2-(2-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate (PubChem CID 2433040) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
PubChem CID2433040
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESCc1ccccc1NC(=O)COC(=O)CCSc1ccccc1
InChIInChI=1S/C18H19NO3S/c1-14-7-5-6-10-16(14)19-17(20)13-22-18(21)11-12-23-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,19,20)
InChIKeyWOHCVQQOYHGUEG-UHFFFAOYSA-N
XLogP3.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,4-Difluoroanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 2616604
1-Oxo-1-(phenylamino)-3-(phenylsulfonyl)butan-2-yl acetate
CID 663942
2-[(2,6-Dimethylphenyl)amino]-2-oxoethyl thiophen-3-ylacetate
CID 2091944
[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] cyclopropanecarboxylate
CID 2128872
[2-(2,5-Difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2381508
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2604388
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 5687134
(2-Anilino-2-oxoethyl) 3-(benzenesulfonyl)propanoate
CID 9362063
[1-(2,3-Dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate
CID 16282558
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16496008
[2-[[2-(2-Methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24687718
[2-[[2-(4-Fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24687965

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate (CID 2433040) is [2-(2-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate is Cc1ccccc1NC(=O)COC(=O)CCSc1ccccc1.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The InChIKey is WOHCVQQOYHGUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-14-7-5-6-10-16(14)19-17(20)13-22-18(21)11-12-23-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,19,20).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
[2-(2-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate has a molecular weight of 329.42 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 2433040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).