(1α,2β,4β,5α,7β)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl α-hydroxy-α-2-thienyl-2-thiopheneacetate

C18H19NO4S2CAS 136310-64-0377.47 g/mol

Open in Covalent MOL file
NOOHOSSO
AlcoholEpoxideEsterEtherTertiary amine

Properties

Molecular formula
C18H19NO4S2
Molar mass
377.47 g/mol
Exact mass
377.0756 Da
logP
2.20Crippen estimate
Polar surface area
62.3 Ų
H-bond donors / acceptors
1 / 7
Rotatable bonds
4
Stereocentres
R, s, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

Search the SDS library

Identifiers

CAS number
136310-64-0
SMILES
CN1[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey
VPJFFOQGKSJBAY-FDAWXEHDNA-N
InChI
InChI=1/C18H19NO4S2/c1-19-11-8-10(9-12(19)16-15(11)23-16)22-17(20)18(21,13-4-2-6-24-13)14-5-3-7-25-14/h2-7,10-12,15-16,21H,8-9H2,1H3/t10-,11-,12+,15-,16+

Weigh it out

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

Names and synonyms

8 names
  • 2-Thiopheneacetic acid, α-hydroxy-α-2-thienyl-, (1α,2β,4β,5α,7β)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester
  • 2-Thiopheneacetic acid, α-hydroxy-α-2-thienyl-, 9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, (1α,2β,4β,5α,7β)-
  • Di(2-thienyl)glycolic acid scopine ester
  • N-Demethyl tiotropium
  • Scopine di(2-thienylglycolate)
  • (1α,2β,4β,5α,7β)-7-[(Hydroxydi(2-thienyl)acetyl)oxy]-9-methyl-3-oxa-9-azatricyclo[3.3.1.0]nonane
  • Scopine hydroxydi(2-thienyl)acetate
  • Dithienylglycolic acid scopine ester

Work with (1α,2β,4β,5α,7β)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl α-hydroxy-α-2-thienyl-2-thiopheneacetate

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

Tiotropium bromide136310-93-563 % similar Tiotropium bromide hydrate139404-48-160 % similar Methyl alpha-hydroxy-alpha-2-thienyl-2-thiopheneacetate26447-85-852 % similar (-)-Scopolamine138-12-547 % similar (-)-Scopolamine51-34-347 % similar Scopolamine hydrobromide114-49-844 % similar Scopolamine hydrochloride55-16-344 % similar Hyoscine hydrobromide trihydrate6533-68-242 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook