[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate

C19H17ClN2O3S — CID 16533688

IUPAC[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESCC(OC(=O)CCSc1ccc(Cl)cc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C19H17ClN2O3S/c1-13(19(24)22-16-4-2-3-14(11-16)12-21)25-18(23)9-10-26-17-7-5-15(20)6-8-17/h2-8,11,13H,9-10H2,1H3,(H,22,24)
InChIKeyQIUWFVFOAZRBCP-UHFFFAOYSA-N
MW388.88 g/mol
LogP4.26
Rot. Bonds7

About [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 16533688) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
PubChem CID16533688
Molecular FormulaC19H17ClN2O3S
Molecular Weight388.88 g/mol
Exact Mass388.06
IUPAC Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESCC(OC(=O)CCSc1ccc(Cl)cc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C19H17ClN2O3S/c1-13(19(24)22-16-4-2-3-14(11-16)12-21)25-18(23)9-10-26-17-7-5-15(20)6-8-17/h2-8,11,13H,9-10H2,1H3,(H,22,24)
InChIKeyQIUWFVFOAZRBCP-UHFFFAOYSA-N
XLogP4.26
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 2083836
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)acetate
CID 8632549
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797230
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855692
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191769
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 7843476
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 42901566
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661272
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7227791
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-cyclopentylpropanoate
CID 8580447
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553005
[2-(3-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191792

Frequently Asked Questions

What is the IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate (CID 16533688) is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate is CC(OC(=O)CCSc1ccc(Cl)cc1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is QIUWFVFOAZRBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c1-13(19(24)22-16-4-2-3-14(11-16)12-21)25-18(23)9-10-26-17-7-5-15(20)6-8-17/h2-8,11,13H,9-10H2,1H3,(H,22,24).
What are the key properties of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate?
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 388.88 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 16533688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).