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Home > Pyridines > 926230-39-9
926230-39-9 | 3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-sulfonyl}benzoic acid
CAS No: 926230-39-9 Catalog No: AG019LIB MDL No:MFCD09050829
Product Description
Catalog Number:
AG019LIB
Chemical Name:
3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-sulfonyl}benzoic acid
CAS Number:
926230-39-9
Molecular Formula:
C14H13NO4S2
Molecular Weight:
323.3873
MDL Number:
MFCD09050829
IUPAC Name:
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoic acid
InChI:
InChI=1S/C14H13NO4S2/c16-14(17)10-2-1-3-12(8-10)21(18,19)15-6-4-13-11(9-15)5-7-20-13/h1-3,5,7-8H,4,6,9H2,(H,16,17)
InChI Key:
KOKBEXZEABMYFP-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(C1)ccs2
Properties
Complexity:
502
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
323.029g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
323.381g/mol
Monoisotopic Mass:
323.029g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
Literature
| Title | Journal |
|---|---|
| 3-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic Acids: highly potent and selective inhibitors of the type 5 17-β-hydroxysteroid dehydrogenase AKR1C3. | Journal of medicinal chemistry 20120913 |
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