2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-7-methylquinoline-3-carbonitrile

C22H19N3OS — CID 1092234

IUPAC2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-7-methylquinoline-3-carbonitrile
SMILESCc1ccc2cc(C#N)c(SCC(=O)N3CCCc4ccccc43)nc2c1
InChIInChI=1S/C22H19N3OS/c1-15-8-9-17-12-18(13-23)22(24-19(17)11-15)27-14-21(26)25-10-4-6-16-5-2-3-7-20(16)25/h2-3,5,7-9,11-12H,4,6,10,14H2,1H3
InChIKeyWWJLPDAMTPCWSZ-UHFFFAOYSA-N
MW373.48 g/mol
LogP4.49
Rot. Bonds3

About 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-7-methylquinoline-3-carbonitrile

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-7-methylquinoline-3-carbonitrile (PubChem CID 1092234) has the molecular formula C22H19N3OS and a molecular weight of 373.48 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-7-methylquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-7-methylquinoline-3-carbonitrile
PubChem CID1092234
Molecular FormulaC22H19N3OS
Molecular Weight373.48 g/mol
Exact Mass373.12
IUPAC Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-7-methylquinoline-3-carbonitrile
SMILESCc1ccc2cc(C#N)c(SCC(=O)N3CCCc4ccccc43)nc2c1
InChIInChI=1S/C22H19N3OS/c1-15-8-9-17-12-18(13-23)22(24-19(17)11-15)27-14-21(26)25-10-4-6-16-5-2-3-7-20(16)25/h2-3,5,7-9,11-12H,4,6,10,14H2,1H3
InChIKeyWWJLPDAMTPCWSZ-UHFFFAOYSA-N
XLogP4.49
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-7-methylquinoline-3-carbonitrile with MolForge

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Related Compounds

2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline
CID 122265
Ethanamine, N,N-dimethyl-2-((3-phenyl-2-quinolinyl)thio)-, hydrochloride (1:1)
CID 174433
N-Cyclohexyl-2-(3,8-dimethyl-quinolin-2-ylsulfanyl)-acetamide
CID 864216
2-(3-Cyano-quinolin-2-ylsulfanyl)-N-cyclopropyl-acetamide
CID 1433832
N-cyclohexyl-N-methyl-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 2097612
N-cyclohexyl-N-ethyl-2-quinolin-2-ylsulfanylacetamide
CID 2409158
N-benzyl-2-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl-N-ethylacetamide
CID 5223232
N-cyclohexyl-2-(3-methylquinolin-2-yl)sulfanylacetamide
CID 860326
3-(p-Cyanophenyl)-2-(2-dimethylaminoethylthio)quinoline hydrochloride
CID 13200256
N,N-diethyl-2-(3-phenylquinolin-2-yl)sulfanylethanamine;hydrochloride
CID 13200279
Quinoline, 2-((2-(dimethylamino)ethyl)thio)-4-phenyl-, monohydrochloride
CID 357522
8-Methyl-2-[2-oxo-2-(3-oxo-3,4-dihydro-2H-quinoxalin-1-yl)-ethylsulfanyl]-quinoline-3-carbonitrile
CID 644956

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-7-methylquinoline-3-carbonitrile?
The IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-7-methylquinoline-3-carbonitrile (CID 1092234) is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-7-methylquinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-7-methylquinoline-3-carbonitrile?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-7-methylquinoline-3-carbonitrile is Cc1ccc2cc(C#N)c(SCC(=O)N3CCCc4ccccc43)nc2c1.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-7-methylquinoline-3-carbonitrile?
The InChIKey is WWJLPDAMTPCWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3OS/c1-15-8-9-17-12-18(13-23)22(24-19(17)11-15)27-14-21(26)25-10-4-6-16-5-2-3-7-20(16)25/h2-3,5,7-9,11-12H,4,6,10,14H2,1H3.
What are the key properties of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-7-methylquinoline-3-carbonitrile?
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-7-methylquinoline-3-carbonitrile has a molecular weight of 373.48 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-7-methylquinoline-3-carbonitrile is sourced from PubChem (CID 1092234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).