3-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]propane-1-sulfonic acid

C21H24N2O7S — CID 136501064

IUPAC3-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]propane-1-sulfonic acid
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCCS(=O)(=O)O)c(C)c3)nc2c1
InChIInChI=1S/C21H24N2O7S/c1-12-8-14(9-13(2)19(12)30-6-5-7-31(25,26)27)20-22-16-10-15(28-3)11-17(29-4)18(16)21(24)23-20/h8-11H,5-7H2,1-4H3,(H,22,23,24)(H,25,26,27)
InChIKeyZHXIBTUPTVHPON-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.88
Rot. Bonds8

About 3-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]propane-1-sulfonic acid

3-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]propane-1-sulfonic acid (PubChem CID 136501064) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is 3-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]propane-1-sulfonic acid
PubChem CID136501064
Molecular FormulaC21H24N2O7S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Name3-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]propane-1-sulfonic acid
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCCS(=O)(=O)O)c(C)c3)nc2c1
InChIInChI=1S/C21H24N2O7S/c1-12-8-14(9-13(2)19(12)30-6-5-7-31(25,26)27)20-22-16-10-15(28-3)11-17(29-4)18(16)21(24)23-20/h8-11H,5-7H2,1-4H3,(H,22,23,24)(H,25,26,27)
InChIKeyZHXIBTUPTVHPON-UHFFFAOYSA-N
XLogP2.88
TPSA127.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-ethoxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
CID 166705083
3-[2-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethoxy]ethoxy]propanoic acid
CID 164785230
2-[4-(2-anilinoethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
CID 136642583
2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl (5-methyl-2-sulfamoylthiophen-3-yl) carbonate
CID 175716467
1-[2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl]-3-(C,N-dimethylcarbonimidoyl)urea
CID 136593461
2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
CID 137133602
2-[4-[2-(4-hydroxy-2-oxo-5-phenyl-1H-imidazol-3-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
CID 136659248
3-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenyl]propanamide
CID 136611317
2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one;N'-hydroxy-N-phenyloctanediamide
CID 176514908
3-[2-[2-[2-[2-[2-[2-[3-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-5-methylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 156823805
5,7-dimethoxy-2-(3-methylphenyl)-3H-quinazolin-4-one
CID 166629023
2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenoxy]ethyl N-(4-fluorophenyl)carbamate
CID 142764227

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]propane-1-sulfonic acid (CID 136501064) is 3-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]propane-1-sulfonic acid is COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCCS(=O)(=O)O)c(C)c3)nc2c1.
What is the InChIKey of 3-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]propane-1-sulfonic acid?
The InChIKey is ZHXIBTUPTVHPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7S/c1-12-8-14(9-13(2)19(12)30-6-5-7-31(25,26)27)20-22-16-10-15(28-3)11-17(29-4)18(16)21(24)23-20/h8-11H,5-7H2,1-4H3,(H,22,23,24)(H,25,26,27).
What are the key properties of 3-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]propane-1-sulfonic acid?
3-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]propane-1-sulfonic acid has a molecular weight of 448.50 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 136501064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).