2-(5-Iodo-2-methylbenzyl)-5-phenylthiophene

Catalog:	BB060719
Product Name:	2-(5-Iodo-2-methylbenzyl)-5-phenylthiophene
Synonyms:	Canagliflozin Impurity 20

Technical Data

IUPAC Name:	2-[(5-iodo-2-methylphenyl)methyl]-5-phenylthiophene
Description:	2-(5-Iodo-2-methylbenzyl)-5-phenylthiophene is an intermediate of Canagliflozin (C175190). Canagliflozin is a sodium/glucose cotransporter 2 (SGLT2) inhibitor and a candidate for the treatment of type 2 diabetes and obesity.
Molecular Weight:	390.28
Molecular Formula:	C18H15IS
Canonical SMILES:	CC1=C(C=C(C=C1)I)CC2=CC=C(S2)C3=CC=CC=C3
InChI:	InChI=1S/C18H15IS/c1-13-7-8-16(19)11-15(13)12-17-9-10-18(20-17)14-5-3-2-4-6-14/h2-11H,12H2,1H3
InChI Key:	OHWKTPOIJKTZRB-UHFFFAOYSA-N
References:	Chao, E. et al. Drug Fut., 36, 351 (2011); Sha, S. et al. Diab. Obes. Metab., 13, 669 (2011); Kipnes, M.S. Clin. Invest., 1, 145 (2011).

Complexity:	300
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	389.99392
Formal Charge:	0
Heavy Atom Count:	20
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	389.99392
Rotatable Bond Count:	3
Topological Polar Surface Area:	28.2Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	6.2