3-ethoxycarbonyl-7-phenylsulfanyl-1,3a,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid

Systemtic Name: 3-ethoxycarbonyl-7-phenylsulfanyl-1,3a,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid Openeye Name: 3-ethoxycarbonyl-7-phenylsulfanyl-1,3a,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid CAS Name: 3-ethoxycarbonyl-7-(phenylthio)-1,3a,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid IUPAC Name: 3-ethoxycarbonyl-7-phenylsulfanyl-1,3a,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid Traditional Name: 3-carbethoxy-7-(phenylthio)-1,3a,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid Formula: C16H19N3O4S MolecularWeight: 349.40476

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CNN2C1NC(CC2SC3=CC=CC=C3)C(=O)O

Isomeric SMILES

CCOC(=O)C1=CNN2C1NC(CC2SC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C16H19N3O4S/c1-2-23-16(22)11-9-17-19-13(24-10-6-4-3-5-7-10)8-12(15(20)21)18-14(11)19/h3-7,9,12-14,17-18H,2,8H2,1H3,(H,20,21)