3-[3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanoate

Systemtic Name: 3-[3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanoate Openeye Name: 3-[3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]methylsulfanyl]-5-(2-thienyl)-1,2,4-triazol-4-yl]propanoate CAS Name: 3-[3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]methylthio]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanoate IUPAC Name: 3-[3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanoate Traditional Name: 3-[3-[[(2S)-5-ethoxy-2-methyl-coumaran-6-yl]methylthio]-5-(2-thienyl)-1,2,4-triazol-4-yl]propionate Formula: C21H22N3O4S2- MolecularWeight: 444.54708

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C2C(=C1)CC(O2)C)CSC3=NN=C(N3CCC(=O)[O-])C4=CC=CS4

Isomeric SMILES

CCOC1=C(C=C2C(=C1)C[C@@H](O2)C)CSC3=NN=C(N3CCC(=O)[O-])C4=CC=CS4

InChI

InChI=1S/C21H23N3O4S2/c1-3-27-16-10-14-9-13(2)28-17(14)11-15(16)12-30-21-23-22-20(18-5-4-8-29-18)24(21)7-6-19(25)26/h4-5,8,10-11,13H,3,6-7,9,12H2,1-2H3,(H,25,26)/p-1/t13-/m0/s1