Name: Name:3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-sulfonyl}benzoic acid
Brand: Angene
SKU: AG019LIB
Rating: 90 (10 reviews)

3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-sulfonyl}benzoic acid

CAS No.:

926230-39-9

Catalog Number:

AG019LIB

Molecular Formula:

C14H13NO4S2

Molecular Weight:

323.3873

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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:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

323.029g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

323.381g/mol

Monoisotopic Mass:

323.029g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

111A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

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