Benzoic acid, 4-(6-bromo-2-(((carboxymethyl)thio)methyl)-4-oxo-3(4H)-quinazolinyl)-, 1-ethyl ester
Basic information
- CAS
155104-11-3- Standard SMILES
CCOC(=O)c1ccc(-n2c(CSCC(=O)O)nc3ccc(Br)cc3c2=O)cc1- InChIKey
PTWSRMIEXUYYDA-UHFFFAOYSA-N- Molecular formula
- C20H17BrN2O5S
- Average molar mass
- 477.3 g/mol
- Monoisotopic mass
- 476.00416
Names & identifiers
- Preferred name
- Benzoic acid, 4-(6-bromo-2-(((carboxymethyl)thio)methyl)-4-oxo-3(4H)-quinazolinyl)-, 1-ethyl ester
- IUPAC
- 2-[[6-bromo-3-(4-ethoxycarbonylphenyl)-4-oxoquinazolin-2-yl]methylsulfanyl]acetic acid
Names & synonyms
6-Bromo-2-(carboxymethylthiomethyl)-3-(4'-(ethoxycarbonyl)phenyl)-4(3H)-quinazolinone155104-11-3Benzoic acid, 4-(6-bromo-2-(((carboxymethyl)thio)methyl)-4-oxo-3(4H)-quinazolinyl)-, 1-ethyl esterRefChem:327455DTXSID10935132[({6-Bromo-3-[4-(ethoxycarbonyl)phenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}methyl)sulfanyl]acetic acid
Database identifiers
- CAS
155104-11-3- PubChem CID
- 3074069
- DTXSID
DTXSID10935132
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 665
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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