6,8-dimethoxy-3-methyl-2-sulfanylidene-1H-quinazolin-4-one

C11H12N2O3S — CID 114588841

IUPAC6,8-dimethoxy-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1cc(OC)c2[nH]c(=S)n(C)c(=O)c2c1
InChIInChI=1S/C11H12N2O3S/c1-13-10(14)7-4-6(15-2)5-8(16-3)9(7)12-11(13)17/h4-5H,1-3H3,(H,12,17)
InChIKeyICIXQSVEYDDMKR-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.61
Rot. Bonds2

About 6,8-dimethoxy-3-methyl-2-sulfanylidene-1H-quinazolin-4-one

6,8-dimethoxy-3-methyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 114588841) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 6,8-dimethoxy-3-methyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6,8-dimethoxy-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID114588841
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name6,8-dimethoxy-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1cc(OC)c2[nH]c(=S)n(C)c(=O)c2c1
InChIInChI=1S/C11H12N2O3S/c1-13-10(14)7-4-6(15-2)5-8(16-3)9(7)12-11(13)17/h4-5H,1-3H3,(H,12,17)
InChIKeyICIXQSVEYDDMKR-UHFFFAOYSA-N
XLogP1.61
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethoxyphenyl)-6,7,8-trimethoxy-2-sulfanylidene-1H-quinazolin-4-one
CID 42806006
6-bromo-8-chloro-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 114589056
6,8-dimethoxy-4-(trifluoromethyl)-1H-quinolin-2-one
CID 2794452
6,8-dimethoxy-4-oxo-1H-quinoline-2-carbonitrile
CID 11746430
methyl 6,8-dimethoxy-4-oxo-1H-quinoline-2-carboxylate
CID 53419693
4,6-dimethoxy-3H-1,3-benzothiazol-2-one
CID 70567156
2-amino-5,7-dimethoxy-1H-indole-3-carbonitrile
CID 166518306
1,3-dimethoxy-6-methyl-9H-carbazole
CID 171714907
6-methoxy-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 87203073
5,7-dimethoxy-2H-phthalazin-1-one
CID 21138693
3,6-dimethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 18918914
6,7-dimethoxy-2,3-dimethylisoquinolin-1-one
CID 5257820

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethoxy-3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6,8-dimethoxy-3-methyl-2-sulfanylidene-1H-quinazolin-4-one (CID 114588841) is 6,8-dimethoxy-3-methyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6,8-dimethoxy-3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6,8-dimethoxy-3-methyl-2-sulfanylidene-1H-quinazolin-4-one is COc1cc(OC)c2[nH]c(=S)n(C)c(=O)c2c1.
What is the InChIKey of 6,8-dimethoxy-3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is ICIXQSVEYDDMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-13-10(14)7-4-6(15-2)5-8(16-3)9(7)12-11(13)17/h4-5H,1-3H3,(H,12,17).
What are the key properties of 6,8-dimethoxy-3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
6,8-dimethoxy-3-methyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 252.29 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethoxy-3-methyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 114588841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).