2-[[5-(1,1-difluoroethyl)-2-pyridinyl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-pyridin-2-ylsulfanylethanone

C35H36F2N4O2S2 — CID 123284962

About 2-[[5-(1,1-difluoroethyl)-2-pyridinyl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-pyridin-2-ylsulfanylethanone

2-[[5-(1,1-difluoroethyl)-2-pyridinyl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-pyridin-2-ylsulfanylethanone (PubChem CID 123284962) has the molecular formula C35H36F2N4O2S2 and a molecular weight of 646.83 g/mol. Its IUPAC name is 2-[[5-(1,1-difluoroethyl)-2-pyridinyl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-pyridin-2-ylsulfanylethanone.

Molecular Properties

• Compound Name: 2-[[5-(1,1-difluoroethyl)-2-pyridinyl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-pyridin-2-ylsulfanylethanone
• PubChem CID: 123284962
• Molecular Formula: C35H36F2N4O2S2
• Molecular Weight: 646.83 g/mol
• Exact Mass: 646.22
• IUPAC Name: 2-[[5-(1,1-difluoroethyl)-2-pyridinyl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-pyridin-2-ylsulfanylethanone
• SMILES: CC(F)(F)c1ccc(SCC(=O)N2CCCc3ccccc32)nc1.Cc1cccc2c1N(C(=O)CSc1ccccn1)CCC2
• InChI: InChI=1S/C18H18F2N2OS.C17H18N2OS/c1-18(19,20)14-8-9-16(21-11-14)24-12-17(23)22-10-4-6-13-5-2-3-7-15(13)22;1-13-6-4-7-14-8-5-11-19(17(13)14)16(20)12-21-15-9-2-3-10-18-15/h2-3,5,7-9,11H,4,6,10,12H2,1H3;2-4,6-7,9-10H,5,8,11-12H2,1H3
• InChIKey: FQQYZHWPXWNQIX-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 66.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.83
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(1,1-difluoroethyl)-2-pyridinyl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-pyridin-2-ylsulfanylethanone (CID 123284962) is 2-[[5-(1,1-difluoroethyl)-2-pyridinyl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-pyridin-2-ylsulfanylethanone.

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

The canonical SMILES for 2-[[5-(1,1-difluoroethyl)-2-pyridinyl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-pyridin-2-ylsulfanylethanone is CC(F)(F)c1ccc(SCC(=O)N2CCCc3ccccc32)nc1.Cc1cccc2c1N(C(=O)CSc1ccccn1)CCC2.

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

The InChIKey is FQQYZHWPXWNQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2OS.C17H18N2OS/c1-18(19,20)14-8-9-16(21-11-14)24-12-17(23)22-10-4-6-13-5-2-3-7-15(13)22;1-13-6-4-7-14-8-5-11-19(17(13)14)16(20)12-21-15-9-2-3-10-18-15/h2-3,5,7-9,11H,4,6,10,12H2,1H3;2-4,6-7,9-10H,5,8,11-12H2,1H3.

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

2-[[5-(1,1-difluoroethyl)-2-pyridinyl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-pyridin-2-ylsulfanylethanone has a molecular weight of 646.83 g/mol, XLogP of 7.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(1,1-difluoroethyl)-2-pyridinyl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-pyridin-2-ylsulfanylethanone is sourced from PubChem (CID 123284962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).