6,7-dimethoxy-1-methyl-4-methylsulfanyl-2-phenylquinazolin-1-ium

C18H19N2O2S+ — CID 66991346

IUPAC6,7-dimethoxy-1-methyl-4-methylsulfanyl-2-phenylquinazolin-1-ium
SMILESCOc1cc2c(SC)nc(-c3ccccc3)[n+](C)c2cc1OC
InChIInChI=1S/C18H19N2O2S/c1-20-14-11-16(22-3)15(21-2)10-13(14)18(23-4)19-17(20)12-8-6-5-7-9-12/h5-11H,1-4H3/q+1
InChIKeyHXBSYVKARQEPAD-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.47
Rot. Bonds4

About 6,7-dimethoxy-1-methyl-4-methylsulfanyl-2-phenylquinazolin-1-ium

6,7-dimethoxy-1-methyl-4-methylsulfanyl-2-phenylquinazolin-1-ium (PubChem CID 66991346) has the molecular formula C18H19N2O2S+ and a molecular weight of 327.43 g/mol. Its IUPAC name is 6,7-dimethoxy-1-methyl-4-methylsulfanyl-2-phenylquinazolin-1-ium.

Molecular Properties

Compound Name6,7-dimethoxy-1-methyl-4-methylsulfanyl-2-phenylquinazolin-1-ium
PubChem CID66991346
Molecular FormulaC18H19N2O2S+
Molecular Weight327.43 g/mol
Exact Mass327.12
IUPAC Name6,7-dimethoxy-1-methyl-4-methylsulfanyl-2-phenylquinazolin-1-ium
SMILESCOc1cc2c(SC)nc(-c3ccccc3)[n+](C)c2cc1OC
InChIInChI=1S/C18H19N2O2S/c1-20-14-11-16(22-3)15(21-2)10-13(14)18(23-4)19-17(20)12-8-6-5-7-9-12/h5-11H,1-4H3/q+1
InChIKeyHXBSYVKARQEPAD-UHFFFAOYSA-N
XLogP3.47
TPSA35.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6,7-dimethoxy-1-methyl-4-methylsulfanyl-2-phenylquinazolin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,7-dimethoxy-1,2-dimethyl-4-methylsulfanylquinazolin-1-ium
CID 134125083
6,7-dimethoxy-2,3-diphenylquinoxaline
CID 1236458
6,7-dimethoxy-1,4-diphenylnaphthalene
CID 134090814
8,9-dimethoxy-5-methylphenanthridin-5-ium
CID 3301517
2,3-dimethoxy-9,10-diphenylphenanthrene
CID 86084534
6,7-dimethoxy-2-phenylnaphthalen-1-amine
CID 11208231
1,1'-biphenyl;2-methoxy-3-methylsulfanylnaphthalene
CID 157140153
3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-methyl-4-phenylisoquinoline
CID 11418585
2-azulen-2-yl-6,7-dimethoxyquinoline
CID 10591430
2,3,9,10-tetramethoxy-7-methylbenzo[a]acridin-7-ium
CID 19610797
(2E)-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 87227418
4,6-dimethoxy-2-methylsulfanyl-5-phenylpyrimidine
CID 139072516

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-methyl-4-methylsulfanyl-2-phenylquinazolin-1-ium?
The IUPAC name of 6,7-dimethoxy-1-methyl-4-methylsulfanyl-2-phenylquinazolin-1-ium (CID 66991346) is 6,7-dimethoxy-1-methyl-4-methylsulfanyl-2-phenylquinazolin-1-ium.
What is the SMILES notation for 6,7-dimethoxy-1-methyl-4-methylsulfanyl-2-phenylquinazolin-1-ium?
The canonical SMILES for 6,7-dimethoxy-1-methyl-4-methylsulfanyl-2-phenylquinazolin-1-ium is COc1cc2c(SC)nc(-c3ccccc3)[n+](C)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-1-methyl-4-methylsulfanyl-2-phenylquinazolin-1-ium?
The InChIKey is HXBSYVKARQEPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N2O2S/c1-20-14-11-16(22-3)15(21-2)10-13(14)18(23-4)19-17(20)12-8-6-5-7-9-12/h5-11H,1-4H3/q+1.
What are the key properties of 6,7-dimethoxy-1-methyl-4-methylsulfanyl-2-phenylquinazolin-1-ium?
6,7-dimethoxy-1-methyl-4-methylsulfanyl-2-phenylquinazolin-1-ium has a molecular weight of 327.43 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-methyl-4-methylsulfanyl-2-phenylquinazolin-1-ium is sourced from PubChem (CID 66991346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).