[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-thiophen-2-ylpropanoate

C17H16N2O3S2 — CID 8532178

IUPAC[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-thiophen-2-ylpropanoate
SMILESN#CCSc1ccccc1NC(=O)COC(=O)CCc1cccs1
InChIInChI=1S/C17H16N2O3S2/c18-9-11-24-15-6-2-1-5-14(15)19-16(20)12-22-17(21)8-7-13-4-3-10-23-13/h1-6,10H,7-8,11-12H2,(H,19,20)
InChIKeyASGHLMHJZLGQRO-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.48
Rot. Bonds8

About [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-thiophen-2-ylpropanoate

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-thiophen-2-ylpropanoate (PubChem CID 8532178) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-thiophen-2-ylpropanoate
PubChem CID8532178
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-thiophen-2-ylpropanoate
SMILESN#CCSc1ccccc1NC(=O)COC(=O)CCc1cccs1
InChIInChI=1S/C17H16N2O3S2/c18-9-11-24-15-6-2-1-5-14(15)19-16(20)12-22-17(21)8-7-13-4-3-10-23-13/h1-6,10H,7-8,11-12H2,(H,19,20)
InChIKeyASGHLMHJZLGQRO-UHFFFAOYSA-N
XLogP3.48
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962866
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306369
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7704149
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613242
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717374
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 7843288
4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239639
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7724935
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8532079
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 4843435
[2-(2,5-difluoroanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8529533
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
CID 7725739

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-thiophen-2-ylpropanoate?
The IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-thiophen-2-ylpropanoate (CID 8532178) is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-thiophen-2-ylpropanoate.
What is the SMILES notation for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-thiophen-2-ylpropanoate?
The canonical SMILES for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-thiophen-2-ylpropanoate is N#CCSc1ccccc1NC(=O)COC(=O)CCc1cccs1.
What is the InChIKey of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-thiophen-2-ylpropanoate?
The InChIKey is ASGHLMHJZLGQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c18-9-11-24-15-6-2-1-5-14(15)19-16(20)12-22-17(21)8-7-13-4-3-10-23-13/h1-6,10H,7-8,11-12H2,(H,19,20).
What are the key properties of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-thiophen-2-ylpropanoate?
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-thiophen-2-ylpropanoate has a molecular weight of 360.46 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-thiophen-2-ylpropanoate is sourced from PubChem (CID 8532178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).