[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate

C17H15ClN2O3S — CID 8959386

IUPAC[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
SMILESC[C@H](OC(=O)CCc1ccsc1)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H15ClN2O3S/c1-11(23-16(21)5-2-12-6-7-24-10-12)17(22)20-14-4-3-13(9-19)15(18)8-14/h3-4,6-8,10-11H,2,5H2,1H3,(H,20,22)/t11-/m0/s1
InChIKeyCDXJHIAWLLCTGG-NSHDSACASA-N
MW362.84 g/mol
LogP3.78
Rot. Bonds6

About [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate

[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate (PubChem CID 8959386) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate.

Molecular Properties

Compound Name[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
PubChem CID8959386
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC Name[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
SMILESC[C@H](OC(=O)CCc1ccsc1)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H15ClN2O3S/c1-11(23-16(21)5-2-12-6-7-24-10-12)17(22)20-14-4-3-13(9-19)15(18)8-14/h3-4,6-8,10-11H,2,5H2,1H3,(H,20,22)/t11-/m0/s1
InChIKeyCDXJHIAWLLCTGG-NSHDSACASA-N
XLogP3.78
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-(thiophene-3-carbonylamino)propanoate
CID 55425089
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8654696
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8959358
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 46814821
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8611314
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 6-acetamidohexanoate
CID 55998131
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 55373512
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8959371
[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8959325
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 46617467
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8611663
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8958353

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
The IUPAC name of [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate (CID 8959386) is [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate.
What is the SMILES notation for [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
The canonical SMILES for [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate is C[C@H](OC(=O)CCc1ccsc1)C(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
The InChIKey is CDXJHIAWLLCTGG-NSHDSACASA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c1-11(23-16(21)5-2-12-6-7-24-10-12)17(22)20-14-4-3-13(9-19)15(18)8-14/h3-4,6-8,10-11H,2,5H2,1H3,(H,20,22)/t11-/m0/s1.
What are the key properties of [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate has a molecular weight of 362.84 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate is sourced from PubChem (CID 8959386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).