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

C18H16ClF3N2OS — CID 24900570

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCc1cccc2c1N(C(=O)CSc1ncc(C(F)(F)F)cc1Cl)CCC2
InChIInChI=1S/C18H16ClF3N2OS/c1-11-4-2-5-12-6-3-7-24(16(11)12)15(25)10-26-17-14(19)8-13(9-23-17)18(20,21)22/h2,4-5,8-9H,3,6-7,10H2,1H3
InChIKeyWGPRQJFPBJROKP-UHFFFAOYSA-N
MW400.85 g/mol
LogP5.13
Rot. Bonds3

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

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 24900570) has the molecular formula C18H16ClF3N2OS and a molecular weight of 400.85 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID24900570
Molecular FormulaC18H16ClF3N2OS
Molecular Weight400.85 g/mol
Exact Mass400.06
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCc1cccc2c1N(C(=O)CSc1ncc(C(F)(F)F)cc1Cl)CCC2
InChIInChI=1S/C18H16ClF3N2OS/c1-11-4-2-5-12-6-3-7-24(16(11)12)15(25)10-26-17-14(19)8-13(9-23-17)18(20,21)22/h2,4-5,8-9H,3,6-7,10H2,1H3
InChIKeyWGPRQJFPBJROKP-UHFFFAOYSA-N
XLogP5.13
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.85
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 4968405
1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[5-(trifluoromethyl)pyridin-2-yl]sulfanylethanone
CID 24758652
2-(3-Chloro-pyridin-2-ylsulfanyl)-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-ethanone
CID 24900571
2-(5-Chloro-pyridin-2-ylsulfanyl)-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-ethanone
CID 24900572
1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[3-(trifluoromethyl)pyridin-2-yl]sulfanylethanone
CID 24900573
US9181219, 1-(1,2,3,4-tetrahydroquinolin-1-yl)-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}ethan-1-one
CID 24900633
US9181219, 2-{[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-1-(8-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
CID 24900704
US9181219, 2-[(3,5-dichloropyridin-2-yl)sulfanyl]-1-(8-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
CID 24900705
US9181219, 2-{[2-(8-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]sulfanyl}pyridine-3-carbonitrile
CID 24900706
US9181219, 2-[(3,4-dimethylpyridin-2-yl)sulfanyl]-1-(8-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
CID 24900709
US9181219, 2-[(4,5-dimethylpyridin-2-yl)sulfanyl]-1-(8-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
CID 24900710
6-[5-[(3-Chloro-2-pyridinyl)sulfanylmethyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 78320232

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 24900570) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is Cc1cccc2c1N(C(=O)CSc1ncc(C(F)(F)F)cc1Cl)CCC2.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is WGPRQJFPBJROKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2OS/c1-11-4-2-5-12-6-3-7-24(16(11)12)15(25)10-26-17-14(19)8-13(9-23-17)18(20,21)22/h2,4-5,8-9H,3,6-7,10H2,1H3.
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 400.85 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 24900570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).