5-acetyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile

C20H19N3O2S — CID 18171801

IUPAC5-acetyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCC(=O)N2CCCc3ccccc32)nc1C
InChIInChI=1S/C20H19N3O2S/c1-13-17(14(2)24)10-16(11-21)20(22-13)26-12-19(25)23-9-5-7-15-6-3-4-8-18(15)23/h3-4,6,8,10H,5,7,9,12H2,1-2H3
InChIKeyMURHMLKUEVVSPA-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.54
Rot. Bonds4

About 5-acetyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile

5-acetyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile (PubChem CID 18171801) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 5-acetyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
PubChem CID18171801
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name5-acetyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCC(=O)N2CCCc3ccccc32)nc1C
InChIInChI=1S/C20H19N3O2S/c1-13-17(14(2)24)10-16(11-21)20(22-13)26-12-19(25)23-9-5-7-15-6-3-4-8-18(15)23/h3-4,6,8,10H,5,7,9,12H2,1-2H3
InChIKeyMURHMLKUEVVSPA-UHFFFAOYSA-N
XLogP3.54
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-acetyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile with MolForge

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Related Compounds

5-acetyl-2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 18171736
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile
CID 1450236
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 2672568
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3,5,8-trimethylquinolin-2-yl)sulfanylethanone
CID 1169557
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3,6-dimethylquinolin-2-yl)sulfanylethanone
CID 1143736
5-acetyl-6-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile
CID 18171706
4-amino-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
CID 855484
2-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 78831266
2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 23971420
tert-butyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
CID 728682
5-acetyl-2-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 2325784
5-acetyl-6-methyl-2-(phenoxymethylsulfanyl)pyridine-3-carbonitrile
CID 912275

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile (CID 18171801) is 5-acetyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile is CC(=O)c1cc(C#N)c(SCC(=O)N2CCCc3ccccc32)nc1C.
What is the InChIKey of 5-acetyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile?
The InChIKey is MURHMLKUEVVSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-13-17(14(2)24)10-16(11-21)20(22-13)26-12-19(25)23-9-5-7-15-6-3-4-8-18(15)23/h3-4,6,8,10H,5,7,9,12H2,1-2H3.
What are the key properties of 5-acetyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile?
5-acetyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile has a molecular weight of 365.46 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 18171801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).