6-methoxy-7-(2-methylsulfanylethoxy)-3H-quinazolin-4-one;hydrochloride

C12H15ClN2O3S — CID 135549386

IUPAC6-methoxy-7-(2-methylsulfanylethoxy)-3H-quinazolin-4-one;hydrochloride
SMILESCOc1cc2c(=O)[nH]cnc2cc1OCCSC.Cl
InChIInChI=1S/C12H14N2O3S.ClH/c1-16-10-5-8-9(13-7-14-12(8)15)6-11(10)17-3-4-18-2;/h5-7H,3-4H2,1-2H3,(H,13,14,15);1H
InChIKeyDBHJIMOGQLCBNO-UHFFFAOYSA-N
MW302.78 g/mol
LogP2.10
Rot. Bonds5

About 6-methoxy-7-(2-methylsulfanylethoxy)-3H-quinazolin-4-one;hydrochloride

6-methoxy-7-(2-methylsulfanylethoxy)-3H-quinazolin-4-one;hydrochloride (PubChem CID 135549386) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 6-methoxy-7-(2-methylsulfanylethoxy)-3H-quinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name6-methoxy-7-(2-methylsulfanylethoxy)-3H-quinazolin-4-one;hydrochloride
PubChem CID135549386
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name6-methoxy-7-(2-methylsulfanylethoxy)-3H-quinazolin-4-one;hydrochloride
SMILESCOc1cc2c(=O)[nH]cnc2cc1OCCSC.Cl
InChIInChI=1S/C12H14N2O3S.ClH/c1-16-10-5-8-9(13-7-14-12(8)15)6-11(10)17-3-4-18-2;/h5-7H,3-4H2,1-2H3,(H,13,14,15);1H
InChIKeyDBHJIMOGQLCBNO-UHFFFAOYSA-N
XLogP2.10
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(2-chloroethoxy)-6-methoxy-3H-quinazolin-4-one
CID 135589778
6-methoxy-7-[2-(2-methoxyethoxy)ethoxy]-3H-quinazolin-4-one
CID 135742285
6,7-bis(2-methoxyethoxy)-3H-quinazolin-4-one;ethane
CID 143274794
6-methoxy-7-(2-pyrrol-1-ylethoxy)-3H-quinazolin-4-one
CID 135442261
6,7-dimethoxy-3H-quinazolin-4-one;formamide
CID 158241473
7-(2-imidazol-1-ylethoxy)-6-methoxy-3H-quinazolin-4-one
CID 135490844
7-methoxy-6-(3-morpholin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride
CID 174738355
7-methoxy-6-methyl-3H-quinazolin-4-one
CID 135980182
7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-methoxy-3H-quinazolin-4-one
CID 135496860
6-acetyl-7-methoxy-3H-quinazolin-4-one
CID 137176609
ethyl 7-[[4-oxo-7-(trideuteriomethoxy)-3H-quinazolin-6-yl]oxy]heptanoate
CID 136597375
7-[(2S,3S,4S,5R)-6-fluoro-1,3,4,5,6-pentahydroxyhexan-2-yl]oxy-6-methoxy-3H-quinazolin-4-one
CID 140867589

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-7-(2-methylsulfanylethoxy)-3H-quinazolin-4-one;hydrochloride?
The IUPAC name of 6-methoxy-7-(2-methylsulfanylethoxy)-3H-quinazolin-4-one;hydrochloride (CID 135549386) is 6-methoxy-7-(2-methylsulfanylethoxy)-3H-quinazolin-4-one;hydrochloride.
What is the SMILES notation for 6-methoxy-7-(2-methylsulfanylethoxy)-3H-quinazolin-4-one;hydrochloride?
The canonical SMILES for 6-methoxy-7-(2-methylsulfanylethoxy)-3H-quinazolin-4-one;hydrochloride is COc1cc2c(=O)[nH]cnc2cc1OCCSC.Cl.
What is the InChIKey of 6-methoxy-7-(2-methylsulfanylethoxy)-3H-quinazolin-4-one;hydrochloride?
The InChIKey is DBHJIMOGQLCBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S.ClH/c1-16-10-5-8-9(13-7-14-12(8)15)6-11(10)17-3-4-18-2;/h5-7H,3-4H2,1-2H3,(H,13,14,15);1H.
What are the key properties of 6-methoxy-7-(2-methylsulfanylethoxy)-3H-quinazolin-4-one;hydrochloride?
6-methoxy-7-(2-methylsulfanylethoxy)-3H-quinazolin-4-one;hydrochloride has a molecular weight of 302.78 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-7-(2-methylsulfanylethoxy)-3H-quinazolin-4-one;hydrochloride is sourced from PubChem (CID 135549386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).