3-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one

C18H14N4OS — CID 2565655

IUPAC3-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCc1cc(SCn2nnc3ccccc3c2=O)nc2ccccc12
InChIInChI=1S/C18H14N4OS/c1-12-10-17(19-15-8-4-2-6-13(12)15)24-11-22-18(23)14-7-3-5-9-16(14)20-21-22/h2-10H,11H2,1H3
InChIKeyNKBJJDJJZRNMMO-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.40
Rot. Bonds3

About 3-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one

3-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 2565655) has the molecular formula C18H14N4OS and a molecular weight of 334.40 g/mol. Its IUPAC name is 3-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID2565655
Molecular FormulaC18H14N4OS
Molecular Weight334.40 g/mol
Exact Mass334.09
IUPAC Name3-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCc1cc(SCn2nnc3ccccc3c2=O)nc2ccccc12
InChIInChI=1S/C18H14N4OS/c1-12-10-17(19-15-8-4-2-6-13(12)15)24-11-22-18(23)14-7-3-5-9-16(14)20-21-22/h2-10H,11H2,1H3
InChIKeyNKBJJDJJZRNMMO-UHFFFAOYSA-N
XLogP3.40
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-3-(methylthio)-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide
CID 16036824
Ethanone, 1-phenyl-2-(2-quinolinylthio)-
CID 264065
2-((4-Methyl-2-quinolinyl)thio)-1-phenylethanone
CID 264064
2-(6-Phenanthridinylthio)-1-phenylethanone
CID 264067
3-[(quinolin-2-ylsulfanyl)methyl]-1,2,3-benzotriazin-4(3H)-one
CID 694451
2-[(4-Methylbenzyl)sulfanyl]-3-quinolinecarbaldehyde
CID 1481622
N-{3-[Benzyl(methyl)amino]propyl}-2-[(5-methyl-1,3,4-thiadiazol-2-YL)sulfanyl]quinoline-4-carboxamide
CID 4150312
N-[3-(dimethylamino)propyl]-2-[(4-methylphenyl)thio]quinoline-4-carboxamide
CID 5069383
2-[(2,4-Difluorophenyl)sulfanyl]-N-[(4-methylphenyl)methyl]quinoline-4-carboxamide
CID 5218642
2-[(4-Fluorophenyl)sulfanyl]-N-[3-(4-methylpiperidin-1-YL)propyl]quinoline-4-carboxamide
CID 15999736
(E)-2-methyl-1-(2-methylquinolin-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 155546963
2-(Phenylsulfanyl)quinoline-4-carboxamide
CID 230794

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 2565655) is 3-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is Cc1cc(SCn2nnc3ccccc3c2=O)nc2ccccc12.
What is the InChIKey of 3-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is NKBJJDJJZRNMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4OS/c1-12-10-17(19-15-8-4-2-6-13(12)15)24-11-22-18(23)14-7-3-5-9-16(14)20-21-22/h2-10H,11H2,1H3.
What are the key properties of 3-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 334.40 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2565655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).