(5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-(2-methylsulfanyl-3-pyridinyl)methanone

C16H20N2OS — CID 156609290

IUPAC(5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-(2-methylsulfanyl-3-pyridinyl)methanone
SMILESCSc1ncccc1C(=O)N1CC2CC=C(C)CC2C1
InChIInChI=1S/C16H20N2OS/c1-11-5-6-12-9-18(10-13(12)8-11)16(19)14-4-3-7-17-15(14)20-2/h3-5,7,12-13H,6,8-10H2,1-2H3
InChIKeyJJDNLYGDTUQKJU-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.23
Rot. Bonds2

About (5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-(2-methylsulfanyl-3-pyridinyl)methanone

(5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-(2-methylsulfanyl-3-pyridinyl)methanone (PubChem CID 156609290) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is (5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-(2-methylsulfanyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name(5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-(2-methylsulfanyl-3-pyridinyl)methanone
PubChem CID156609290
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name(5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-(2-methylsulfanyl-3-pyridinyl)methanone
SMILESCSc1ncccc1C(=O)N1CC2CC=C(C)CC2C1
InChIInChI=1S/C16H20N2OS/c1-11-5-6-12-9-18(10-13(12)8-11)16(19)14-4-3-7-17-15(14)20-2/h3-5,7,12-13H,6,8-10H2,1-2H3
InChIKeyJJDNLYGDTUQKJU-UHFFFAOYSA-N
XLogP3.23
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-(2-methylsulfanyl-3-pyridinyl)methanone with MolForge

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Related Compounds

[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 86286766
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 39902934
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 56863896
[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 166623067
(2-methylsulfanyl-3-pyridinyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone
CID 97414904
[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-ethoxyethoxy)phenyl]methanone
CID 133126045
2-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 79614868
[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 146042324
(4-cyclobutyl-1,4-diazepan-1-yl)-(2-methylsulfanyl-3-pyridinyl)methanone
CID 131703062
[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 70705274
(2-methylsulfanyl-3-pyridinyl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone
CID 126463021
(2-cyclopentylsulfanyl-3-pyridinyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 51966370

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-(2-methylsulfanyl-3-pyridinyl)methanone?
The IUPAC name of (5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-(2-methylsulfanyl-3-pyridinyl)methanone (CID 156609290) is (5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-(2-methylsulfanyl-3-pyridinyl)methanone.
What is the SMILES notation for (5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-(2-methylsulfanyl-3-pyridinyl)methanone?
The canonical SMILES for (5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-(2-methylsulfanyl-3-pyridinyl)methanone is CSc1ncccc1C(=O)N1CC2CC=C(C)CC2C1.
What is the InChIKey of (5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-(2-methylsulfanyl-3-pyridinyl)methanone?
The InChIKey is JJDNLYGDTUQKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-11-5-6-12-9-18(10-13(12)8-11)16(19)14-4-3-7-17-15(14)20-2/h3-5,7,12-13H,6,8-10H2,1-2H3.
What are the key properties of (5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-(2-methylsulfanyl-3-pyridinyl)methanone?
(5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-(2-methylsulfanyl-3-pyridinyl)methanone has a molecular weight of 288.42 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-(2-methylsulfanyl-3-pyridinyl)methanone is sourced from PubChem (CID 156609290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).