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102038-01-7 | Benzeneacetic acid, 4-[4-oxo-2-[(phenylmethyl)thio]-3(4H)-quinazolinyl]-, methyl ester
CAS No: 102038-01-7 Catalog No: AG0006FD MDL No:
Product Description
Catalog Number:
AG0006FD
Chemical Name:
Benzeneacetic acid, 4-[4-oxo-2-[(phenylmethyl)thio]-3(4H)-quinazolinyl]-, methyl ester
CAS Number:
102038-01-7
Molecular Formula:
C24H20N2O3S
Molecular Weight:
416.4922
IUPAC Name:
methyl 2-[4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)phenyl]acetate
InChI:
InChI=1S/C24H20N2O3S/c1-29-22(27)15-17-11-13-19(14-12-17)26-23(28)20-9-5-6-10-21(20)25-24(26)30-16-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3
InChI Key:
WLRQHEZBYSYMQK-UHFFFAOYSA-N
SMILES:
COC(=O)Cc1ccc(cc1)n1c(SCc2ccccc2)nc2c(c1=O)cccc2
Properties
Complexity:
638
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
416.119g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
416.495g/mol
Monoisotopic Mass:
416.119g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
84.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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