2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile

C20H15ClN2O2S — CID 43812448

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile
SMILESCCOc1ccc2nc(SCC(=O)c3ccc(Cl)cc3)c(C#N)cc2c1
InChIInChI=1S/C20H15ClN2O2S/c1-2-25-17-7-8-18-14(10-17)9-15(11-22)20(23-18)26-12-19(24)13-3-5-16(21)6-4-13/h3-10H,2,12H2,1H3
InChIKeyDJJGBCIRCMBLDQ-UHFFFAOYSA-N
MW382.87 g/mol
LogP5.13
Rot. Bonds6

About 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile (PubChem CID 43812448) has the molecular formula C20H15ClN2O2S and a molecular weight of 382.87 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile
PubChem CID43812448
Molecular FormulaC20H15ClN2O2S
Molecular Weight382.87 g/mol
Exact Mass382.05
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile
SMILESCCOc1ccc2nc(SCC(=O)c3ccc(Cl)cc3)c(C#N)cc2c1
InChIInChI=1S/C20H15ClN2O2S/c1-2-25-17-7-8-18-14(10-17)9-15(11-22)20(23-18)26-12-19(24)13-3-5-16(21)6-4-13/h3-10H,2,12H2,1H3
InChIKeyDJJGBCIRCMBLDQ-UHFFFAOYSA-N
XLogP5.13
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.87
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile 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

6-ethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 1207114
6-ethoxy-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 43812446
2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetamide
CID 865483
methyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate
CID 865487
6-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 3207581
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylquinoline-3-carbonitrile
CID 865645
methyl 4-[[2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 995960
cyclohexyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate
CID 1156778
2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 995950
2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 1433864
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 749432
methyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-(dimethoxymethyl)pyridine-3-carboxylate
CID 2745663

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile (CID 43812448) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile is CCOc1ccc2nc(SCC(=O)c3ccc(Cl)cc3)c(C#N)cc2c1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile?
The InChIKey is DJJGBCIRCMBLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O2S/c1-2-25-17-7-8-18-14(10-17)9-15(11-22)20(23-18)26-12-19(24)13-3-5-16(21)6-4-13/h3-10H,2,12H2,1H3.
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile has a molecular weight of 382.87 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 43812448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).