(E)-but-2-enedioic acid; 3-chloranyl-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine

Systemtic Name: (E)-but-2-enedioic acid; 3-chloranyl-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine Openeye Name: 3-chloro-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine; fumaric acid CAS Name: (E)-2-butenedioic acid; 3-chloro-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine IUPAC Name: (E)-but-2-enedioic acid; 3-chloro-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine Traditional Name: (3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-propargyl-amine; fumaric acid Formula: C38H32Cl2N2O4S2 MolecularWeight: 715.70768

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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(=CC(=O)O)C(=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(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/2C17H14ClNS.C4H4O4/c2*1-2-9-19-15-10-12-5-3-4-6-16(12)20-17-8-7-13(18)11-14(15)17;5-3(6)1-2-4(7)8/h2*1,3-8,11,15,19H,9-10H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+