methyl 3-[1-(2-cyanoanilino)-1-oxopropan-2-yl]sulfanylpropanoate

C14H16N2O3S — CID 43403838

IUPACmethyl 3-[1-(2-cyanoanilino)-1-oxopropan-2-yl]sulfanylpropanoate
SMILESCOC(=O)CCSC(C)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C14H16N2O3S/c1-10(20-8-7-13(17)19-2)14(18)16-12-6-4-3-5-11(12)9-15/h3-6,10H,7-8H2,1-2H3,(H,16,18)
InChIKeyCRWREYNRMAYJAC-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.18
Rot. Bonds6

About methyl 3-[1-(2-cyanoanilino)-1-oxopropan-2-yl]sulfanylpropanoate

methyl 3-[1-(2-cyanoanilino)-1-oxopropan-2-yl]sulfanylpropanoate (PubChem CID 43403838) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is methyl 3-[1-(2-cyanoanilino)-1-oxopropan-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[1-(2-cyanoanilino)-1-oxopropan-2-yl]sulfanylpropanoate
PubChem CID43403838
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Namemethyl 3-[1-(2-cyanoanilino)-1-oxopropan-2-yl]sulfanylpropanoate
SMILESCOC(=O)CCSC(C)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C14H16N2O3S/c1-10(20-8-7-13(17)19-2)14(18)16-12-6-4-3-5-11(12)9-15/h3-6,10H,7-8H2,1-2H3,(H,16,18)
InChIKeyCRWREYNRMAYJAC-UHFFFAOYSA-N
XLogP2.18
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 43188543
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(2R)-N-(2-cyanophenyl)-2-phenylsulfanylpropanamide
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methyl 9-(2-cyanoanilino)-9-oxononanoate
CID 169087837
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
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methyl 3-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]sulfanylpropanoate
CID 8766037
N-(2-cyanophenyl)-3-(3-methylbutylsulfanyl)propanamide
CID 107749554
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 8818665
methyl 4-[(2-cyanophenyl)methylsulfanyl]butanoate
CID 82178721
2-(2-aminoethylsulfanyl)-N-(2-methoxyphenyl)propanamide
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(2R)-N-(2-cyanophenyl)-2-cyclohexylsulfanylpropanamide
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N-(2-cyanophenyl)-2-ethylsulfinylpropanamide
CID 64691502

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2-cyanoanilino)-1-oxopropan-2-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[1-(2-cyanoanilino)-1-oxopropan-2-yl]sulfanylpropanoate (CID 43403838) is methyl 3-[1-(2-cyanoanilino)-1-oxopropan-2-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[1-(2-cyanoanilino)-1-oxopropan-2-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[1-(2-cyanoanilino)-1-oxopropan-2-yl]sulfanylpropanoate is COC(=O)CCSC(C)C(=O)Nc1ccccc1C#N.
What is the InChIKey of methyl 3-[1-(2-cyanoanilino)-1-oxopropan-2-yl]sulfanylpropanoate?
The InChIKey is CRWREYNRMAYJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-10(20-8-7-13(17)19-2)14(18)16-12-6-4-3-5-11(12)9-15/h3-6,10H,7-8H2,1-2H3,(H,16,18).
What are the key properties of methyl 3-[1-(2-cyanoanilino)-1-oxopropan-2-yl]sulfanylpropanoate?
methyl 3-[1-(2-cyanoanilino)-1-oxopropan-2-yl]sulfanylpropanoate has a molecular weight of 292.36 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2-cyanoanilino)-1-oxopropan-2-yl]sulfanylpropanoate is sourced from PubChem (CID 43403838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).