chempirical

Ipragliflozin

C21H21FO5SCAS 761423-87-4404.45 g/mol

Open in Covalent MOL file
OHOFSHOHOOH
AlcoholAryl halideEther

Properties

Molecular formula
C21H21FO5S
Molar mass
404.45 g/mol
Exact mass
404.1094 Da
logP
2.15Crippen estimate
Polar surface area
90.2 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
4
Stereocentres
R, S, R, R, Sin SMILES atom order

Identifiers

CAS number
761423-87-4
SMILES
OC[C@H]1O[C@@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey
AHFWIQIYAXSLBA-RQXATKFSSA-N
InChI
InChI=1S/C21H21FO5S/c22-15-6-5-12(21-20(26)19(25)18(24)16(10-23)27-21)7-13(15)9-14-8-11-3-1-2-4-17(11)28-14/h1-8,16,18-21,23-26H,9-10H2/t16-,18-,19+,20-,21+/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names
  • D-Glucitol, 1,5-anhydro-1-C-[3-(benzo[b]thien-2-ylmethyl)-4-fluorophenyl]-, (1S)-
  • (1S)-1,5-Anhydro-1-C-[3-(benzo[b]thien-2-ylmethyl)-4-fluorophenyl]-D-glucitol
  • ASP 1941
  • Suglat

Work with Ipragliflozin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Canagliflozin842133-18-050 % similar Dapagliflozin461432-26-843 % similar Empagliflozin864070-44-038 % similar (1S)-1,5-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-D-glucitol (S)-propane-1,2-diol (1:1) monohydrate960404-48-238 % similar 2-Naphthalenyl β-D-galactopyranoside33993-25-837 % similar Benzo[B]thiophene-2-methanol17890-56-136 % similar Phenyl β-D-glucopyranoside1464-44-434 % similar Phenyl β-D-galactopyranoside2818-58-834 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook