2-[(2,3-difluorophenyl)methylsulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

C19H19F2NOS — CID 112808396

IUPAC2-[(2,3-difluorophenyl)methylsulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCC1CCc2ccccc2N1C(=O)CSCc1cccc(F)c1F
InChIInChI=1S/C19H19F2NOS/c1-13-9-10-14-5-2-3-8-17(14)22(13)18(23)12-24-11-15-6-4-7-16(20)19(15)21/h2-8,13H,9-12H2,1H3
InChIKeyFQYVPBXIUCOQFO-UHFFFAOYSA-N
MW347.43 g/mol
LogP4.57
Rot. Bonds4

About 2-[(2,3-difluorophenyl)methylsulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[(2,3-difluorophenyl)methylsulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 112808396) has the molecular formula C19H19F2NOS and a molecular weight of 347.43 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methylsulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)methylsulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID112808396
Molecular FormulaC19H19F2NOS
Molecular Weight347.43 g/mol
Exact Mass347.12
IUPAC Name2-[(2,3-difluorophenyl)methylsulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCC1CCc2ccccc2N1C(=O)CSCc1cccc(F)c1F
InChIInChI=1S/C19H19F2NOS/c1-13-9-10-14-5-2-3-8-17(14)22(13)18(23)12-24-11-15-6-4-7-16(20)19(15)21/h2-8,13H,9-12H2,1H3
InChIKeyFQYVPBXIUCOQFO-UHFFFAOYSA-N
XLogP4.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 112808396) is 2-[(2,3-difluorophenyl)methylsulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[(2,3-difluorophenyl)methylsulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[(2,3-difluorophenyl)methylsulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is CC1CCc2ccccc2N1C(=O)CSCc1cccc(F)c1F.
What is the InChIKey of 2-[(2,3-difluorophenyl)methylsulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is FQYVPBXIUCOQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NOS/c1-13-9-10-14-5-2-3-8-17(14)22(13)18(23)12-24-11-15-6-4-7-16(20)19(15)21/h2-8,13H,9-12H2,1H3.
What are the key properties of 2-[(2,3-difluorophenyl)methylsulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[(2,3-difluorophenyl)methylsulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 347.43 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)methylsulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 112808396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).