5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-2-sulfanylidene-1H-quinazolin-4-one

C15H12N2O4S — CID 11565917

IUPAC5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1cc(O)c2c(=O)n(-c3ccc(O)cc3)c(=S)[nH]c2c1
InChIInChI=1S/C15H12N2O4S/c1-21-10-6-11-13(12(19)7-10)14(20)17(15(22)16-11)8-2-4-9(18)5-3-8/h2-7,18-19H,1H3,(H,16,22)
InChIKeyUGRSUMHLLHZWMO-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.47
Rot. Bonds2

About 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-2-sulfanylidene-1H-quinazolin-4-one

5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 11565917) has the molecular formula C15H12N2O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID11565917
Molecular FormulaC15H12N2O4S
Molecular Weight316.34 g/mol
Exact Mass316.05
IUPAC Name5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1cc(O)c2c(=O)n(-c3ccc(O)cc3)c(=S)[nH]c2c1
InChIInChI=1S/C15H12N2O4S/c1-21-10-6-11-13(12(19)7-10)14(20)17(15(22)16-11)8-2-4-9(18)5-3-8/h2-7,18-19H,1H3,(H,16,22)
InChIKeyUGRSUMHLLHZWMO-UHFFFAOYSA-N
XLogP2.47
TPSA87.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.47
H-Bond Donors ≤ 53
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 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-2-sulfanylidene-1H-quinazolin-4-one (CID 11565917) is 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-2-sulfanylidene-1H-quinazolin-4-one is COc1cc(O)c2c(=O)n(-c3ccc(O)cc3)c(=S)[nH]c2c1.
What is the InChIKey of 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is UGRSUMHLLHZWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S/c1-21-10-6-11-13(12(19)7-10)14(20)17(15(22)16-11)8-2-4-9(18)5-3-8/h2-7,18-19H,1H3,(H,16,22).
What are the key properties of 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-2-sulfanylidene-1H-quinazolin-4-one?
5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 316.34 g/mol, XLogP of 2.47, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 11565917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).