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

C19H20N2O6S — CID 87740591

IUPACethyl 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-4-methylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)cc1-n1cnc2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C19H20N2O6S/c1-5-27-28(23,24)18-7-6-12(2)8-15(18)21-11-20-14-10-17(26-4)16(25-3)9-13(14)19(21)22/h6-11H,5H2,1-4H3
InChIKeyCMZAOXDHDYDXOM-UHFFFAOYSA-N
MW404.44 g/mol
LogP2.44
Rot. Bonds6

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

ethyl 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-4-methylbenzenesulfonate (PubChem CID 87740591) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is ethyl 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-4-methylbenzenesulfonate.

Molecular Properties

Compound Nameethyl 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-4-methylbenzenesulfonate
PubChem CID87740591
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Nameethyl 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-4-methylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)cc1-n1cnc2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C19H20N2O6S/c1-5-27-28(23,24)18-7-6-12(2)8-15(18)21-11-20-14-10-17(26-4)16(25-3)9-13(14)19(21)22/h6-11H,5H2,1-4H3
InChIKeyCMZAOXDHDYDXOM-UHFFFAOYSA-N
XLogP2.44
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-4-methylbenzenesulfonate?
The IUPAC name of ethyl 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-4-methylbenzenesulfonate (CID 87740591) is ethyl 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-4-methylbenzenesulfonate.
What is the SMILES notation for ethyl 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-4-methylbenzenesulfonate?
The canonical SMILES for ethyl 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-4-methylbenzenesulfonate is CCOS(=O)(=O)c1ccc(C)cc1-n1cnc2cc(OC)c(OC)cc2c1=O.
What is the InChIKey of ethyl 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-4-methylbenzenesulfonate?
The InChIKey is CMZAOXDHDYDXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-5-27-28(23,24)18-7-6-12(2)8-15(18)21-11-20-14-10-17(26-4)16(25-3)9-13(14)19(21)22/h6-11H,5H2,1-4H3.
What are the key properties of ethyl 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-4-methylbenzenesulfonate?
ethyl 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-4-methylbenzenesulfonate has a molecular weight of 404.44 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-4-methylbenzenesulfonate is sourced from PubChem (CID 87740591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).