1-[2-(4-oxo-3H-quinazolin-6-yl)phenyl]ethyl sulfite

C16H13N2O4S- — CID 174770887

IUPAC1-[2-(4-oxo-3H-quinazolin-6-yl)phenyl]ethyl sulfite
SMILESCC(OS(=O)[O-])c1ccccc1-c1ccc2nc[nH]c(=O)c2c1
InChIInChI=1S/C16H14N2O4S/c1-10(22-23(20)21)12-4-2-3-5-13(12)11-6-7-15-14(8-11)16(19)18-9-17-15/h2-10H,1H3,(H,20,21)(H,17,18,19)/p-1
InChIKeyXZAXQKYTTTUGNM-UHFFFAOYSA-M
MW329.36 g/mol
LogP2.46
Rot. Bonds4

About 1-[2-(4-oxo-3H-quinazolin-6-yl)phenyl]ethyl sulfite

1-[2-(4-oxo-3H-quinazolin-6-yl)phenyl]ethyl sulfite (PubChem CID 174770887) has the molecular formula C16H13N2O4S- and a molecular weight of 329.36 g/mol. Its IUPAC name is 1-[2-(4-oxo-3H-quinazolin-6-yl)phenyl]ethyl sulfite.

Molecular Properties

Compound Name1-[2-(4-oxo-3H-quinazolin-6-yl)phenyl]ethyl sulfite
PubChem CID174770887
Molecular FormulaC16H13N2O4S-
Molecular Weight329.36 g/mol
Exact Mass329.06
IUPAC Name1-[2-(4-oxo-3H-quinazolin-6-yl)phenyl]ethyl sulfite
SMILESCC(OS(=O)[O-])c1ccccc1-c1ccc2nc[nH]c(=O)c2c1
InChIInChI=1S/C16H14N2O4S/c1-10(22-23(20)21)12-4-2-3-5-13(12)11-6-7-15-14(8-11)16(19)18-9-17-15/h2-10H,1H3,(H,20,21)(H,17,18,19)/p-1
InChIKeyXZAXQKYTTTUGNM-UHFFFAOYSA-M
XLogP2.46
TPSA95.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-oxo-3H-quinazolin-6-yl)phenyl]ethyl sulfite?
The IUPAC name of 1-[2-(4-oxo-3H-quinazolin-6-yl)phenyl]ethyl sulfite (CID 174770887) is 1-[2-(4-oxo-3H-quinazolin-6-yl)phenyl]ethyl sulfite.
What is the SMILES notation for 1-[2-(4-oxo-3H-quinazolin-6-yl)phenyl]ethyl sulfite?
The canonical SMILES for 1-[2-(4-oxo-3H-quinazolin-6-yl)phenyl]ethyl sulfite is CC(OS(=O)[O-])c1ccccc1-c1ccc2nc[nH]c(=O)c2c1.
What is the InChIKey of 1-[2-(4-oxo-3H-quinazolin-6-yl)phenyl]ethyl sulfite?
The InChIKey is XZAXQKYTTTUGNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14N2O4S/c1-10(22-23(20)21)12-4-2-3-5-13(12)11-6-7-15-14(8-11)16(19)18-9-17-15/h2-10H,1H3,(H,20,21)(H,17,18,19)/p-1.
What are the key properties of 1-[2-(4-oxo-3H-quinazolin-6-yl)phenyl]ethyl sulfite?
1-[2-(4-oxo-3H-quinazolin-6-yl)phenyl]ethyl sulfite has a molecular weight of 329.36 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-oxo-3H-quinazolin-6-yl)phenyl]ethyl sulfite is sourced from PubChem (CID 174770887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).