Benzoic acid, 4-(6-bromo-2-(((1-carboxyethyl)thio)methyl)-4-oxo-3(4H)-quinazolinyl)-, 1-ethyl ester
Basic information
- CAS
155104-15-7- Standard SMILES
CCOC(=O)c1ccc(-n2c(CSC(C)C(=O)O)nc3ccc(Br)cc3c2=O)cc1- InChIKey
JEHGFYAIUBBVRA-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-(((1-carboxyethyl)thio)methyl)-4-oxo-3(4H)-quinazolinyl)-, 1-ethyl ester
- IUPAC
- 2-[[6-bromo-3-(4-ethoxycarbonylphenyl)-4-oxoquinazolin-2-yl]methylsulfanyl]propanoic acid
- English name
- Benzoic acid, 4-(6-bromo-2-(((1-carboxyethyl)thio)methyl)-4-oxo-3(4H)- quinazolinyl)-, 1-ethyl ester
- Molecular formula
- C21H19BrN2O5S
- Molecular weight
- 491.36
Names & synonyms
155104-15-7Benzoic acid, 4-(6-bromo-2-(((1-carboxyethyl)thio)methyl)-4-oxo-3(4H)-quinazolinyl)-, 1-ethyl esterRefChem:3274512-[[6-bromo-3-(4-ethoxycarbonylphenyl)-4-oxoquinazolin-2-yl]methylsulfanyl]propanoic acidDTXSID90935135Benzoic acid, 4-(6-bromo-2-(((1-carboxyethyl)thio)methyl)-4-oxo-3(4H)- quinazolinyl)-, 1-ethyl ester2-[({6-Bromo-3-[4-(ethoxycarbonyl)phenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}methyl)sulfanyl]propanoic acid
Database identifiers
- CAS
155104-15-7- PubChem CID
- 3074073
- DTXSID
DTXSID90935135
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 695
Physicochemical properties
- Boiling point
- 663.2 · 663.2±65.0 °C(Predicted)
- Density
- 1.52 · 1.52±0.1 g/cm3(Predicted)
- pka
- 3.7 · 3.70±0.10(Predicted)
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Compound notes
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