Benzoic acid, 4-(6-bromo-2-(((2-carboxyethyl)thio)methyl)-4-oxo-3(4H)-quinazolinyl)-, 1-ethyl ester
Basic information
- CAS
155104-13-5- Standard SMILES
CCOC(=O)c1ccc(-n2c(CSCCC(=O)O)nc3ccc(Br)cc3c2=O)cc1- InChIKey
BXRVEZKJOYRGIC-UHFFFAOYSA-N- Molecular formula
- C21H19BrN2O5S
- Average molar mass
- 491.4 g/mol
- Monoisotopic mass
- 490.01981
Names & identifiers
- Preferred name
- Benzoic acid, 4-(6-bromo-2-(((2-carboxyethyl)thio)methyl)-4-oxo-3(4H)-quinazolinyl)-, 1-ethyl ester
- IUPAC
- 3-[[6-bromo-3-(4-ethoxycarbonylphenyl)-4-oxoquinazolin-2-yl]methylsulfanyl]propanoic acid
Names & synonyms
155104-13-5Benzoic acid, 4-(6-bromo-2-(((2-carboxyethyl)thio)methyl)-4-oxo-3(4H)-quinazolinyl)-, 1-ethyl esterRefChem:327453DTXSID709351333-[({6-Bromo-3-[4-(ethoxycarbonyl)phenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}methyl)sulfanyl]propanoic acid
Database identifiers
- CAS
155104-13-5- PubChem CID
- 3074071
- DTXSID
DTXSID70935133
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 680
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Compound notes
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