2-[(3,4-dimethyl-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[(4,5-dimethyl-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[[3-ethyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

C58H65F3N6O3S3 — CID 160518597

About 2-[(3,4-dimethyl-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[(4,5-dimethyl-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[[3-ethyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[(3,4-dimethyl-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[(4,5-dimethyl-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[[3-ethyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 160518597) has the molecular formula C58H65F3N6O3S3 and a molecular weight of 1047.39 g/mol. Its IUPAC name is 2-[(3,4-dimethyl-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[(4,5-dimethyl-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[[3-ethyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[(3,4-dimethyl-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[(4,5-dimethyl-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[[3-ethyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
• PubChem CID: 160518597
• Molecular Formula: C58H65F3N6O3S3
• Molecular Weight: 1047.39 g/mol
• Exact Mass: 1046.42
• IUPAC Name: 2-[(3,4-dimethyl-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[(4,5-dimethyl-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[[3-ethyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
• SMILES: CCc1cc(C(F)(F)F)cnc1SCC(=O)N1CCCc2cccc(C)c21.Cc1ccnc(SCC(=O)N2CCCc3cccc(C)c32)c1C.Cc1cnc(SCC(=O)N2CCCc3cccc(C)c32)cc1C
• InChI: InChI=1S/C20H21F3N2OS.2C19H22N2OS/c1-3-14-10-16(20(21,22)23)11-24-19(14)27-12-17(26)25-9-5-8-15-7-4-6-13(2)18(15)25;1-13-9-10-20-19(15(13)3)23-12-17(22)21-11-5-8-16-7-4-6-14(2)18(16)21;1-13-6-4-7-16-8-5-9-21(19(13)16)18(22)12-23-17-10-14(2)15(3)11-20-17/h4,6-7,10-11H,3,5,8-9,12H2,1-2H3;4,6-7,9-10H,5,8,11-12H2,1-3H3;4,6-7,10-11H,5,8-9,12H2,1-3H3
• InChIKey: QTZBHLVDDZGHJQ-UHFFFAOYSA-N
• XLogP: 13.20
• TPSA: 99.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1047.39
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethyl-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[(4,5-dimethyl-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[[3-ethyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?

The IUPAC name of 2-[(3,4-dimethyl-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[(4,5-dimethyl-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[[3-ethyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 160518597) is 2-[(3,4-dimethyl-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[(4,5-dimethyl-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[[3-ethyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.

What is the SMILES notation for 2-[(3,4-dimethyl-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[(4,5-dimethyl-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[[3-ethyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?

The canonical SMILES for 2-[(3,4-dimethyl-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[(4,5-dimethyl-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[[3-ethyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is CCc1cc(C(F)(F)F)cnc1SCC(=O)N1CCCc2cccc(C)c21.Cc1ccnc(SCC(=O)N2CCCc3cccc(C)c32)c1C.Cc1cnc(SCC(=O)N2CCCc3cccc(C)c32)cc1C.

What is the InChIKey of 2-[(3,4-dimethyl-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[(4,5-dimethyl-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[[3-ethyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?

The InChIKey is QTZBHLVDDZGHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2OS.2C19H22N2OS/c1-3-14-10-16(20(21,22)23)11-24-19(14)27-12-17(26)25-9-5-8-15-7-4-6-13(2)18(15)25;1-13-9-10-20-19(15(13)3)23-12-17(22)21-11-5-8-16-7-4-6-14(2)18(16)21;1-13-6-4-7-16-8-5-9-21(19(13)16)18(22)12-23-17-10-14(2)15(3)11-20-17/h4,6-7,10-11H,3,5,8-9,12H2,1-2H3;4,6-7,9-10H,5,8,11-12H2,1-3H3;4,6-7,10-11H,5,8-9,12H2,1-3H3.

What are the key properties of 2-[(3,4-dimethyl-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[(4,5-dimethyl-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[[3-ethyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?

2-[(3,4-dimethyl-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[(4,5-dimethyl-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[[3-ethyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 1047.39 g/mol, XLogP of 13.20, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dimethyl-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[(4,5-dimethyl-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[[3-ethyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 160518597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).