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

C19H18N2O3S — CID 8856128

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCC(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C19H18N2O3S/c1-14-5-7-17(8-6-14)25-10-9-19(23)24-13-18(22)21-16-4-2-3-15(11-16)12-20/h2-8,11H,9-10,13H2,1H3,(H,21,22)
InChIKeyXWMFNMHPXFHSOJ-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.53
Rot. Bonds7

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

[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate (PubChem CID 8856128) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
PubChem CID8856128
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCC(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C19H18N2O3S/c1-14-5-7-17(8-6-14)25-10-9-19(23)24-13-18(22)21-16-4-2-3-15(11-16)12-20/h2-8,11H,9-10,13H2,1H3,(H,21,22)
InChIKeyXWMFNMHPXFHSOJ-UHFFFAOYSA-N
XLogP3.53
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2479700
[2-(3-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191792
[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 2095980
[2-(3-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 42962958
[2-(3-cyanoanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 2453296
[2-(3-nitroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856463
[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 8526637
[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840800
[2-(3-acetamidoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 8821487
[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856195
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 18282994
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855148

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate (CID 8856128) is [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate is Cc1ccc(SCCC(=O)OCC(=O)Nc2cccc(C#N)c2)cc1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is XWMFNMHPXFHSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-14-5-7-17(8-6-14)25-10-9-19(23)24-13-18(22)21-16-4-2-3-15(11-16)12-20/h2-8,11H,9-10,13H2,1H3,(H,21,22).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 354.43 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 8856128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).