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155104-16-8 | Benzoic acid, 4-[6-bromo-2-[[(1-carboxyethyl)thio]methyl]-4-oxo-3(4H)-quinazolinyl]-2-hydroxy-, 1-methyl ester
CAS No: 155104-16-8 Catalog No: AG001NM6 MDL No:
Product Description
Catalog Number:
AG001NM6
Chemical Name:
Benzoic acid, 4-[6-bromo-2-[[(1-carboxyethyl)thio]methyl]-4-oxo-3(4H)-quinazolinyl]-2-hydroxy-, 1-methyl ester
CAS Number:
155104-16-8
Molecular Formula:
C20H17BrN2O6S
Molecular Weight:
493.3278
IUPAC Name:
2-[[6-bromo-3-(3-hydroxy-4-methoxycarbonylphenyl)-4-oxoquinazolin-2-yl]methylsulfanyl]propanoic acid
InChI:
InChI=1S/C20H17BrN2O6S/c1-10(19(26)27)30-9-17-22-15-6-3-11(21)7-14(15)18(25)23(17)12-4-5-13(16(24)8-12)20(28)29-2/h3-8,10,24H,9H2,1-2H3,(H,26,27)
InChI Key:
BSEYJOSNSXHVGH-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1O)n1c(CSC(C(=O)O)C)nc2c(c1=O)cc(cc2)Br
Properties
Complexity:
719
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
491.999g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
493.328g/mol
Monoisotopic Mass:
491.999g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
142A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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