1-[4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-chloranyl-quinazolin-2-yl]piperidine-4-carboxylic acid

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-chloranyl-quinazolin-2-yl]piperidine-4-carboxylic acid Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-chloro-quinazolin-2-yl]piperidine-4-carboxylic acid CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethylthio)-6-chloro-2-quinazolinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-chloroquinazolin-2-yl]piperidine-4-carboxylic acid Traditional Name: 1-[6-chloro-4-(piperonylthio)quinazolin-2-yl]isonipecotic acid Formula: C22H20ClN3O4S MolecularWeight: 457.9299

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)O)C2=NC3=C(C=C(C=C3)Cl)C(=N2)SCC4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1CN(CCC1C(=O)O)C2=NC3=C(C=C(C=C3)Cl)C(=N2)SCC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C22H20ClN3O4S/c23-15-2-3-17-16(10-15)20(31-11-13-1-4-18-19(9-13)30-12-29-18)25-22(24-17)26-7-5-14(6-8-26)21(27)28/h1-4,9-10,14H,5-8,11-12H2,(H,27,28)