[2-ethyl-4-[(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromen-6-yl)carbonyl]pyrazol-3-yl] propane-1-sulfonate

Systemtic Name: [2-ethyl-4-[(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromen-6-yl)carbonyl]pyrazol-3-yl] propane-1-sulfonate Openeye Name: [2-ethyl-4-(4-methoxy-5,8-dimethyl-thiochromane-6-carbonyl)pyrazol-3-yl] propane-1-sulfonate CAS Name: 1-propanesulfonic acid IUPAC Name: [2-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-3-yl] propane-1-sulfonate Traditional Name: propane-1-sulfonic acid [2-ethyl-4-(4-methoxy-5,8-dimethyl-thiochroman-6-carbonyl)pyrazol-3-yl] ester Formula: C21H28N2O5S2 MolecularWeight: 452.58742

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Descriptors Computed from Structure

Canonical SMILES:

CCCS(=O)(=O)OC1=C(C=NN1CC)C(=O)C2=CC(=C3C(=C2C)C(CCS3)OC)C

Isomeric SMILES

CCCS(=O)(=O)OC1=C(C=NN1CC)C(=O)C2=CC(=C3C(=C2C)C(CCS3)OC)C

InChI

InChI=1S/C21H28N2O5S2/c1-6-10-30(25,26)28-21-16(12-22-23(21)7-2)19(24)15-11-13(3)20-18(14(15)4)17(27-5)8-9-29-20/h11-12,17H,6-10H2,1-5H3