6,7-dimethoxy-4-sulfanylidene-1H-quinazolin-2-one

C10H10N2O3S — CID 15430356

IUPAC6,7-dimethoxy-4-sulfanylidene-1H-quinazolin-2-one
SMILESCOc1cc2[nH]c(=O)[nH]c(=S)c2cc1OC
InChIInChI=1S/C10H10N2O3S/c1-14-7-3-5-6(4-8(7)15-2)11-10(13)12-9(5)16/h3-4H,1-2H3,(H2,11,12,13,16)
InChIKeyISMYBNHOABGTBI-UHFFFAOYSA-N
MW238.27 g/mol
LogP1.60
Rot. Bonds2

About 6,7-dimethoxy-4-sulfanylidene-1H-quinazolin-2-one

6,7-dimethoxy-4-sulfanylidene-1H-quinazolin-2-one (PubChem CID 15430356) has the molecular formula C10H10N2O3S and a molecular weight of 238.27 g/mol. Its IUPAC name is 6,7-dimethoxy-4-sulfanylidene-1H-quinazolin-2-one.

Molecular Properties

Compound Name6,7-dimethoxy-4-sulfanylidene-1H-quinazolin-2-one
PubChem CID15430356
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC Name6,7-dimethoxy-4-sulfanylidene-1H-quinazolin-2-one
SMILESCOc1cc2[nH]c(=O)[nH]c(=S)c2cc1OC
InChIInChI=1S/C10H10N2O3S/c1-14-7-3-5-6(4-8(7)15-2)11-10(13)12-9(5)16/h3-4H,1-2H3,(H2,11,12,13,16)
InChIKeyISMYBNHOABGTBI-UHFFFAOYSA-N
XLogP1.60
TPSA67.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-sulfanylidene-1H-quinazolin-2-one?
The IUPAC name of 6,7-dimethoxy-4-sulfanylidene-1H-quinazolin-2-one (CID 15430356) is 6,7-dimethoxy-4-sulfanylidene-1H-quinazolin-2-one.
What is the SMILES notation for 6,7-dimethoxy-4-sulfanylidene-1H-quinazolin-2-one?
The canonical SMILES for 6,7-dimethoxy-4-sulfanylidene-1H-quinazolin-2-one is COc1cc2[nH]c(=O)[nH]c(=S)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-sulfanylidene-1H-quinazolin-2-one?
The InChIKey is ISMYBNHOABGTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S/c1-14-7-3-5-6(4-8(7)15-2)11-10(13)12-9(5)16/h3-4H,1-2H3,(H2,11,12,13,16).
What are the key properties of 6,7-dimethoxy-4-sulfanylidene-1H-quinazolin-2-one?
6,7-dimethoxy-4-sulfanylidene-1H-quinazolin-2-one has a molecular weight of 238.27 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-sulfanylidene-1H-quinazolin-2-one is sourced from PubChem (CID 15430356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).