4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylic acid

C15H11N3O3S — CID 17221226

IUPAC4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n(Cc3cccnc3)c(=S)[nH]c2c1
InChIInChI=1S/C15H11N3O3S/c19-13-11-4-3-10(14(20)21)6-12(11)17-15(22)18(13)8-9-2-1-5-16-7-9/h1-7H,8H2,(H,17,22)(H,20,21)
InChIKeyCEHHYWJNGJEXHL-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.20
Rot. Bonds3

About 4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylic acid

4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylic acid (PubChem CID 17221226) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is 4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
PubChem CID17221226
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC Name4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n(Cc3cccnc3)c(=S)[nH]c2c1
InChIInChI=1S/C15H11N3O3S/c19-13-11-4-3-10(14(20)21)6-12(11)17-15(22)18(13)8-9-2-1-5-16-7-9/h1-7H,8H2,(H,17,22)(H,20,21)
InChIKeyCEHHYWJNGJEXHL-UHFFFAOYSA-N
XLogP2.20
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylic acid?
The IUPAC name of 4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylic acid (CID 17221226) is 4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylic acid.
What is the SMILES notation for 4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylic acid?
The canonical SMILES for 4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylic acid is O=C(O)c1ccc2c(=O)n(Cc3cccnc3)c(=S)[nH]c2c1.
What is the InChIKey of 4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylic acid?
The InChIKey is CEHHYWJNGJEXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S/c19-13-11-4-3-10(14(20)21)6-12(11)17-15(22)18(13)8-9-2-1-5-16-7-9/h1-7H,8H2,(H,17,22)(H,20,21).
What are the key properties of 4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylic acid?
4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylic acid has a molecular weight of 313.34 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylic acid is sourced from PubChem (CID 17221226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).