3-chloranyl-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine; ethanedioic acid

Systemtic Name: 3-chloranyl-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine; ethanedioic acid Openeye Name: 3-chloro-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine; oxalic acid CAS Name: 3-chloro-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine; oxalic acid IUPAC Name: 3-chloro-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine; oxalic acid Traditional Name: (3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-propargyl-amine; oxalic acid Formula: C36H30Cl2N2O4S2 MolecularWeight: 689.6704

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Descriptors Computed from Structure

Canonical SMILES:

C#CCNC1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl.C#CCNC1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl.C(=O)(C(=O)O)O

Isomeric SMILES

C#CCNC1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl.C#CCNC1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl.C(=O)(C(=O)O)O

InChI

InChI=1S/2C17H14ClNS.C2H2O4/c2*1-2-9-19-15-10-12-5-3-4-6-16(12)20-17-8-7-13(18)11-14(15)17;3-1(4)2(5)6/h2*1,3-8,11,15,19H,9-10H2;(H,3,4)(H,5,6)