[3-(methylsulfanylmethyl)-2-pyridinyl]-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)methanone

C17H15F3N2OS — CID 154798835

IUPAC[3-(methylsulfanylmethyl)-2-pyridinyl]-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCSCc1cccnc1C(=O)N1CCCc2c(F)c(F)cc(F)c21
InChIInChI=1S/C17H15F3N2OS/c1-24-9-10-4-2-6-21-15(10)17(23)22-7-3-5-11-14(20)12(18)8-13(19)16(11)22/h2,4,6,8H,3,5,7,9H2,1H3
InChIKeyPPWXNVAQTBVDPU-UHFFFAOYSA-N
MW352.38 g/mol
LogP3.95
Rot. Bonds3

About [3-(methylsulfanylmethyl)-2-pyridinyl]-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)methanone

[3-(methylsulfanylmethyl)-2-pyridinyl]-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 154798835) has the molecular formula C17H15F3N2OS and a molecular weight of 352.38 g/mol. Its IUPAC name is [3-(methylsulfanylmethyl)-2-pyridinyl]-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name[3-(methylsulfanylmethyl)-2-pyridinyl]-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID154798835
Molecular FormulaC17H15F3N2OS
Molecular Weight352.38 g/mol
Exact Mass352.09
IUPAC Name[3-(methylsulfanylmethyl)-2-pyridinyl]-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCSCc1cccnc1C(=O)N1CCCc2c(F)c(F)cc(F)c21
InChIInChI=1S/C17H15F3N2OS/c1-24-9-10-4-2-6-21-15(10)17(23)22-7-3-5-11-14(20)12(18)8-13(19)16(11)22/h2,4,6,8H,3,5,7,9H2,1H3
InChIKeyPPWXNVAQTBVDPU-UHFFFAOYSA-N
XLogP3.95
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [3-(methylsulfanylmethyl)-2-pyridinyl]-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)methanone with MolForge

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Related Compounds

(5,7-dimethoxy-3,4-dihydro-2H-quinolin-1-yl)-(3-fluoro-2-pyridinyl)methanone
CID 167943797
N-(1-ethylpiperidin-4-yl)-3-(methylsulfanylmethyl)pyridine-2-carboxamide
CID 146089271
2-[(3R)-1,1-dioxothian-3-yl]-1-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 164634060
1,3,3-trimethyl-4-[3-(methylsulfanylmethyl)pyridine-2-carbonyl]quinoxalin-2-one
CID 138030877
(3,4-difluorophenyl)-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)methanone
CID 24678454
1-(8-fluoro-5-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 122149935
(3-bromo-2-pyridinyl)-(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 107519525
3-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 63099818
(5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-[2-(dimethylamino)-3-pyridinyl]methanone
CID 52723946
1-(5-bromo-4,7-difluoro-2,3-dihydroindol-1-yl)-2-(2-chloro-3-pyridinyl)ethanol
CID 155085556
3-(methylsulfanylmethyl)-N-[[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methyl]pyridine-2-carboxamide
CID 146108024
(2-tert-butylpyrimidin-5-yl)-(8-fluoro-6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 126797241

Frequently Asked Questions

What is the IUPAC name of [3-(methylsulfanylmethyl)-2-pyridinyl]-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of [3-(methylsulfanylmethyl)-2-pyridinyl]-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)methanone (CID 154798835) is [3-(methylsulfanylmethyl)-2-pyridinyl]-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for [3-(methylsulfanylmethyl)-2-pyridinyl]-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for [3-(methylsulfanylmethyl)-2-pyridinyl]-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)methanone is CSCc1cccnc1C(=O)N1CCCc2c(F)c(F)cc(F)c21.
What is the InChIKey of [3-(methylsulfanylmethyl)-2-pyridinyl]-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is PPWXNVAQTBVDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2OS/c1-24-9-10-4-2-6-21-15(10)17(23)22-7-3-5-11-14(20)12(18)8-13(19)16(11)22/h2,4,6,8H,3,5,7,9H2,1H3.
What are the key properties of [3-(methylsulfanylmethyl)-2-pyridinyl]-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)methanone?
[3-(methylsulfanylmethyl)-2-pyridinyl]-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 352.38 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylsulfanylmethyl)-2-pyridinyl]-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 154798835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).