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127683-04-9 | Thieno[3,4-b]pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-2-methyl-5-oxo-4-[2-(phenylmethoxy)phenyl]-, methyl ester
CAS No: 127683-04-9 Catalog No: AG000XB2 MDL No:
Product Description
Catalog Number:
AG000XB2
Chemical Name:
Thieno[3,4-b]pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-2-methyl-5-oxo-4-[2-(phenylmethoxy)phenyl]-, methyl ester
CAS Number:
127683-04-9
Molecular Formula:
C23H21NO4S
Molecular Weight:
407.4821
IUPAC Name:
methyl 2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,7-dihydro-1H-thieno[3,4-b]pyridine-3-carboxylate
InChI:
InChI=1S/C23H21NO4S/c1-14-19(22(25)27-2)20(21-17(24-14)13-29-23(21)26)16-10-6-7-11-18(16)28-12-15-8-4-3-5-9-15/h3-11,20,24H,12-13H2,1-2H3
InChI Key:
LMLOBSQFEZVZCT-UHFFFAOYSA-N
SMILES:
COC(=O)C1=C(C)NC2=C(C1c1ccccc1OCc1ccccc1)C(=O)SC2
Properties
Complexity:
722
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
407.119g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
407.484g/mol
Monoisotopic Mass:
407.119g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
89.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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