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

C10H11N3O3S — CID 772603

IUPAC3-amino-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1cc2[nH]c(=S)n(N)c(=O)c2cc1OC
InChIInChI=1S/C10H11N3O3S/c1-15-7-3-5-6(4-8(7)16-2)12-10(17)13(11)9(5)14/h3-4H,11H2,1-2H3,(H,12,17)
InChIKeyWHMJTTJVOATKMJ-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.79
Rot. Bonds2

About 3-amino-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one

3-amino-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 772603) has the molecular formula C10H11N3O3S and a molecular weight of 253.28 g/mol. Its IUPAC name is 3-amino-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-amino-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID772603
Molecular FormulaC10H11N3O3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Name3-amino-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1cc2[nH]c(=S)n(N)c(=O)c2cc1OC
InChIInChI=1S/C10H11N3O3S/c1-15-7-3-5-6(4-8(7)16-2)12-10(17)13(11)9(5)14/h3-4H,11H2,1-2H3,(H,12,17)
InChIKeyWHMJTTJVOATKMJ-UHFFFAOYSA-N
XLogP0.79
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-amino-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-amino-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one (CID 772603) is 3-amino-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-amino-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-amino-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one is COc1cc2[nH]c(=S)n(N)c(=O)c2cc1OC.
What is the InChIKey of 3-amino-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is WHMJTTJVOATKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S/c1-15-7-3-5-6(4-8(7)16-2)12-10(17)13(11)9(5)14/h3-4H,11H2,1-2H3,(H,12,17).
What are the key properties of 3-amino-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one?
3-amino-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 253.28 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 772603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).