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102038-09-5 | Benzeneacetic acid, 4-[2-[(2-hydroxyheptyl)thio]-4-oxo-3(4H)-quinazolinyl]-, methyl ester
CAS No: 102038-09-5 Catalog No: AG0006FC MDL No:
Product Description
Catalog Number:
AG0006FC
Chemical Name:
Benzeneacetic acid, 4-[2-[(2-hydroxyheptyl)thio]-4-oxo-3(4H)-quinazolinyl]-, methyl ester
CAS Number:
102038-09-5
Molecular Formula:
C24H28N2O4S
Molecular Weight:
440.5551
IUPAC Name:
methyl 2-[4-[2-(2-hydroxyheptylsulfanyl)-4-oxoquinazolin-3-yl]phenyl]acetate
InChI:
InChI=1S/C24H28N2O4S/c1-3-4-5-8-19(27)16-31-24-25-21-10-7-6-9-20(21)23(29)26(24)18-13-11-17(12-14-18)15-22(28)30-2/h6-7,9-14,19,27H,3-5,8,15-16H2,1-2H3
InChI Key:
KIQAINAQPGGBSG-UHFFFAOYSA-N
SMILES:
CCCCCC(CSc1nc2ccccc2c(=O)n1c1ccc(cc1)CC(=O)OC)O
Properties
Complexity:
633
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
440.177g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
440.558g/mol
Monoisotopic Mass:
440.177g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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