2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)ethyl 4-methylbenzenesulfonate

C19H20N2O6S — CID 22326628

IUPAC2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)ethyl 4-methylbenzenesulfonate
SMILESCOc1cc2ncn(CCOS(=O)(=O)c3ccc(C)cc3)c(=O)c2cc1OC
InChIInChI=1S/C19H20N2O6S/c1-13-4-6-14(7-5-13)28(23,24)27-9-8-21-12-20-16-11-18(26-3)17(25-2)10-15(16)19(21)22/h4-7,10-12H,8-9H2,1-3H3
InChIKeyQDLNRFHZEACEFG-UHFFFAOYSA-N
MW404.44 g/mol
LogP2.13
Rot. Bonds7

About 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)ethyl 4-methylbenzenesulfonate

2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)ethyl 4-methylbenzenesulfonate (PubChem CID 22326628) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)ethyl 4-methylbenzenesulfonate
PubChem CID22326628
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)ethyl 4-methylbenzenesulfonate
SMILESCOc1cc2ncn(CCOS(=O)(=O)c3ccc(C)cc3)c(=O)c2cc1OC
InChIInChI=1S/C19H20N2O6S/c1-13-4-6-14(7-5-13)28(23,24)27-9-8-21-12-20-16-11-18(26-3)17(25-2)10-15(16)19(21)22/h4-7,10-12H,8-9H2,1-3H3
InChIKeyQDLNRFHZEACEFG-UHFFFAOYSA-N
XLogP2.13
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)ethyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)ethyl 4-methylbenzenesulfonate (CID 22326628) is 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)ethyl 4-methylbenzenesulfonate is COc1cc2ncn(CCOS(=O)(=O)c3ccc(C)cc3)c(=O)c2cc1OC.
What is the InChIKey of 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)ethyl 4-methylbenzenesulfonate?
The InChIKey is QDLNRFHZEACEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-13-4-6-14(7-5-13)28(23,24)27-9-8-21-12-20-16-11-18(26-3)17(25-2)10-15(16)19(21)22/h4-7,10-12H,8-9H2,1-3H3.
What are the key properties of 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)ethyl 4-methylbenzenesulfonate?
2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)ethyl 4-methylbenzenesulfonate has a molecular weight of 404.44 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 22326628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).