2-[(2,3-difluorophenyl)methylsulfanyl]-1-methylquinolin-4-one

C17H13F2NOS — CID 70281759

IUPAC2-[(2,3-difluorophenyl)methylsulfanyl]-1-methylquinolin-4-one
SMILESCn1c(SCc2cccc(F)c2F)cc(=O)c2ccccc21
InChIInChI=1S/C17H13F2NOS/c1-20-14-8-3-2-6-12(14)15(21)9-16(20)22-10-11-5-4-7-13(18)17(11)19/h2-9H,10H2,1H3
InChIKeyWQUNMDFGTRVFEI-UHFFFAOYSA-N
MW317.36 g/mol
LogP4.11
Rot. Bonds3

About 2-[(2,3-difluorophenyl)methylsulfanyl]-1-methylquinolin-4-one

2-[(2,3-difluorophenyl)methylsulfanyl]-1-methylquinolin-4-one (PubChem CID 70281759) has the molecular formula C17H13F2NOS and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methylsulfanyl]-1-methylquinolin-4-one.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)methylsulfanyl]-1-methylquinolin-4-one
PubChem CID70281759
Molecular FormulaC17H13F2NOS
Molecular Weight317.36 g/mol
Exact Mass317.07
IUPAC Name2-[(2,3-difluorophenyl)methylsulfanyl]-1-methylquinolin-4-one
SMILESCn1c(SCc2cccc(F)c2F)cc(=O)c2ccccc21
InChIInChI=1S/C17H13F2NOS/c1-20-14-8-3-2-6-12(14)15(21)9-16(20)22-10-11-5-4-7-13(18)17(11)19/h2-9H,10H2,1H3
InChIKeyWQUNMDFGTRVFEI-UHFFFAOYSA-N
XLogP4.11
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-1-methylquinolin-4-one?
The IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-1-methylquinolin-4-one (CID 70281759) is 2-[(2,3-difluorophenyl)methylsulfanyl]-1-methylquinolin-4-one.
What is the SMILES notation for 2-[(2,3-difluorophenyl)methylsulfanyl]-1-methylquinolin-4-one?
The canonical SMILES for 2-[(2,3-difluorophenyl)methylsulfanyl]-1-methylquinolin-4-one is Cn1c(SCc2cccc(F)c2F)cc(=O)c2ccccc21.
What is the InChIKey of 2-[(2,3-difluorophenyl)methylsulfanyl]-1-methylquinolin-4-one?
The InChIKey is WQUNMDFGTRVFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NOS/c1-20-14-8-3-2-6-12(14)15(21)9-16(20)22-10-11-5-4-7-13(18)17(11)19/h2-9H,10H2,1H3.
What are the key properties of 2-[(2,3-difluorophenyl)methylsulfanyl]-1-methylquinolin-4-one?
2-[(2,3-difluorophenyl)methylsulfanyl]-1-methylquinolin-4-one has a molecular weight of 317.36 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)methylsulfanyl]-1-methylquinolin-4-one is sourced from PubChem (CID 70281759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).