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

C19H20N2O4S — CID 8821487

IUPAC[2-(3-acetamidoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESCC(=O)Nc1cccc(NC(=O)COC(=O)CCSc2ccccc2)c1
InChIInChI=1S/C19H20N2O4S/c1-14(22)20-15-6-5-7-16(12-15)21-18(23)13-25-19(24)10-11-26-17-8-3-2-4-9-17/h2-9,12H,10-11,13H2,1H3,(H,20,22)(H,21,23)
InChIKeyYBCSRDXEBNSLIT-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.31
Rot. Bonds8

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

[2-(3-acetamidoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate (PubChem CID 8821487) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is [2-(3-acetamidoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(3-acetamidoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
PubChem CID8821487
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name[2-(3-acetamidoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESCC(=O)Nc1cccc(NC(=O)COC(=O)CCSc2ccccc2)c1
InChIInChI=1S/C19H20N2O4S/c1-14(22)20-15-6-5-7-16(12-15)21-18(23)13-25-19(24)10-11-26-17-8-3-2-4-9-17/h2-9,12H,10-11,13H2,1H3,(H,20,22)(H,21,23)
InChIKeyYBCSRDXEBNSLIT-UHFFFAOYSA-N
XLogP3.31
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840800
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2583455
(2-anilino-2-oxoethyl) 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651113
[2-(3-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 42962958
ethyl 4-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]benzoate
CID 8853703
[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856128
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8821822
[2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate
CID 16531150
[2-(3-nitroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856463
N-(3-acetylphenyl)-3-phenylsulfanylpropanamide
CID 1322631
[2-(3-acetylanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 18293226
[2-(3-acetamidoanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7229480

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetamidoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-(3-acetamidoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate (CID 8821487) is [2-(3-acetamidoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(3-acetamidoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-(3-acetamidoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate is CC(=O)Nc1cccc(NC(=O)COC(=O)CCSc2ccccc2)c1.
What is the InChIKey of [2-(3-acetamidoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The InChIKey is YBCSRDXEBNSLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-14(22)20-15-6-5-7-16(12-15)21-18(23)13-25-19(24)10-11-26-17-8-3-2-4-9-17/h2-9,12H,10-11,13H2,1H3,(H,20,22)(H,21,23).
What are the key properties of [2-(3-acetamidoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
[2-(3-acetamidoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate has a molecular weight of 372.45 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetamidoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 8821487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).