1-butan-2-yl-4-(4-pentoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

Systemtic Name: 1-butan-2-yl-4-(4-pentoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione Openeye Name: 4-(4-pentoxyphenyl)-1-sec-butyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione CAS Name: 1-butan-2-yl-4-(4-pentoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione IUPAC Name: 1-butan-2-yl-4-(4-pentoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione Traditional Name: 4-(4-amoxyphenyl)-1-sec-butyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-quinone Formula: C21H29N3O3S MolecularWeight: 403.53826

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCOC1=CC=C(C=C1)C2C3=C(NC(=O)CS2)N(NC3=O)C(C)CC

Isomeric SMILES

CCCCCOC1=CC=C(C=C1)C2C3=C(NC(=O)CS2)N(NC3=O)C(C)CC

InChI

InChI=1S/C21H29N3O3S/c1-4-6-7-12-27-16-10-8-15(9-11-16)19-18-20(22-17(25)13-28-19)24(14(3)5-2)23-21(18)26/h8-11,14,19H,4-7,12-13H2,1-3H3,(H,22,25)(H,23,26)