cyclohexyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate

C20H22N2O3S — CID 1156778

IUPACcyclohexyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate
SMILESCCOc1ccc2nc(SCC(=O)OC3CCCCC3)c(C#N)cc2c1
InChIInChI=1S/C20H22N2O3S/c1-2-24-17-8-9-18-14(11-17)10-15(12-21)20(22-18)26-13-19(23)25-16-6-4-3-5-7-16/h8-11,16H,2-7,13H2,1H3
InChIKeyCBNJMGILKUEVBC-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.47
Rot. Bonds6

About cyclohexyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate

cyclohexyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate (PubChem CID 1156778) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is cyclohexyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate.

Molecular Properties

Compound Namecyclohexyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate
PubChem CID1156778
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Namecyclohexyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate
SMILESCCOc1ccc2nc(SCC(=O)OC3CCCCC3)c(C#N)cc2c1
InChIInChI=1S/C20H22N2O3S/c1-2-24-17-8-9-18-14(11-17)10-15(12-21)20(22-18)26-13-19(23)25-16-6-4-3-5-7-16/h8-11,16H,2-7,13H2,1H3
InChIKeyCBNJMGILKUEVBC-UHFFFAOYSA-N
XLogP4.47
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze cyclohexyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate
CID 865487
2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetamide
CID 865483
6-ethoxy-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 43812446
6-ethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 1207114
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile
CID 43812448
methyl 4-[[2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 995960
2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 995950
2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-cyclohexylacetamide
CID 865629
2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 1433864
ethyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate
CID 3207603
methyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate
CID 3207602
benzyl 2-(3-cyano-6-ethylquinolin-2-yl)sulfanylacetate
CID 3207578

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate?
The IUPAC name of cyclohexyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate (CID 1156778) is cyclohexyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate.
What is the SMILES notation for cyclohexyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate?
The canonical SMILES for cyclohexyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate is CCOc1ccc2nc(SCC(=O)OC3CCCCC3)c(C#N)cc2c1.
What is the InChIKey of cyclohexyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate?
The InChIKey is CBNJMGILKUEVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-2-24-17-8-9-18-14(11-17)10-15(12-21)20(22-18)26-13-19(23)25-16-6-4-3-5-7-16/h8-11,16H,2-7,13H2,1H3.
What are the key properties of cyclohexyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate?
cyclohexyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate has a molecular weight of 370.47 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate is sourced from PubChem (CID 1156778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).