3-[(7-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one

C19H16N4O2S — CID 2085879

IUPAC3-[(7-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCOc1ccc2c(C)cc(SCn3nnc4ccccc4c3=O)nc2c1
InChIInChI=1S/C19H16N4O2S/c1-12-9-18(20-17-10-13(25-2)7-8-14(12)17)26-11-23-19(24)15-5-3-4-6-16(15)21-22-23/h3-10H,11H2,1-2H3
InChIKeyZVWDTAVOIUHJHQ-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.41
Rot. Bonds4

About 3-[(7-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one

3-[(7-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 2085879) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is 3-[(7-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(7-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID2085879
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC Name3-[(7-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCOc1ccc2c(C)cc(SCn3nnc4ccccc4c3=O)nc2c1
InChIInChI=1S/C19H16N4O2S/c1-12-9-18(20-17-10-13(25-2)7-8-14(12)17)26-11-23-19(24)15-5-3-4-6-16(15)21-22-23/h3-10H,11H2,1-2H3
InChIKeyZVWDTAVOIUHJHQ-UHFFFAOYSA-N
XLogP3.41
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(7-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 2085879) is 3-[(7-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(7-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(7-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is COc1ccc2c(C)cc(SCn3nnc4ccccc4c3=O)nc2c1.
What is the InChIKey of 3-[(7-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is ZVWDTAVOIUHJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S/c1-12-9-18(20-17-10-13(25-2)7-8-14(12)17)26-11-23-19(24)15-5-3-4-6-16(15)21-22-23/h3-10H,11H2,1-2H3.
What are the key properties of 3-[(7-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[(7-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 364.43 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2085879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).