2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile

C20H21N3OS — CID 17438795

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile
SMILESCc1nc(SCC(=O)N2CCc3ccccc3C2)c(C#N)c(C)c1C
InChIInChI=1S/C20H21N3OS/c1-13-14(2)18(10-21)20(22-15(13)3)25-12-19(24)23-9-8-16-6-4-5-7-17(16)11-23/h4-7H,8-9,11-12H2,1-3H3
InChIKeyGFGKCUVIHYYUHD-UHFFFAOYSA-N
MW351.48 g/mol
LogP3.56
Rot. Bonds3

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile (PubChem CID 17438795) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile
PubChem CID17438795
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile
SMILESCc1nc(SCC(=O)N2CCc3ccccc3C2)c(C#N)c(C)c1C
InChIInChI=1S/C20H21N3OS/c1-13-14(2)18(10-21)20(22-15(13)3)25-12-19(24)23-9-8-16-6-4-5-7-17(16)11-23/h4-7H,8-9,11-12H2,1-3H3
InChIKeyGFGKCUVIHYYUHD-UHFFFAOYSA-N
XLogP3.56
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 707628
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 2672568
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-propylquinazolin-4-yl)sulfanylethanone
CID 1442646
5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 46664173
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone
CID 66494888
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-quinolin-2-ylsulfanylethanone
CID 2099144
2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile
CID 4089022
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,4-dimethyl-1,3-oxazol-5-yl)ethanone
CID 110680042
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile
CID 82113579
4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylmethyl]benzonitrile
CID 51168790
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)acetamide
CID 75417491
6-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2,4-dimethylpyridine-3-carbonitrile
CID 164698975

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile (CID 17438795) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile is Cc1nc(SCC(=O)N2CCc3ccccc3C2)c(C#N)c(C)c1C.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile?
The InChIKey is GFGKCUVIHYYUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-13-14(2)18(10-21)20(22-15(13)3)25-12-19(24)23-9-8-16-6-4-5-7-17(16)11-23/h4-7H,8-9,11-12H2,1-3H3.
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile has a molecular weight of 351.48 g/mol, XLogP of 3.56, 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-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile is sourced from PubChem (CID 17438795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).