1-chloranyl-8-ethoxy-5-methyl-11-methylsulfanyl-6-(phenylmethyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine

Systemtic Name: 1-chloranyl-8-ethoxy-5-methyl-11-methylsulfanyl-6-(phenylmethyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine Openeye Name: 6-benzyl-1-chloro-8-ethoxy-5-methyl-11-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine CAS Name: 1-chloro-8-ethoxy-5-methyl-11-(methylthio)-6-(phenylmethyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine IUPAC Name: 6-benzyl-1-chloro-8-ethoxy-5-methyl-11-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine Traditional Name: 6-benzyl-1-chloro-8-ethoxy-5-methyl-11-(methylthio)-10H-pyrimido[4,5-b][1,4]benzodiazocine Formula: C23H23ClN4OS MolecularWeight: 438.97292

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC(=C2C(=C1)CC(=NC3=C(N2C)N=CN=C3Cl)SC)CC4=CC=CC=C4

Isomeric SMILES

CCOC1=CC(=C2C(=C1)CC(=NC3=C(N2C)N=CN=C3Cl)SC)CC4=CC=CC=C4

InChI

InChI=1S/C23H23ClN4OS/c1-4-29-18-11-16(10-15-8-6-5-7-9-15)21-17(12-18)13-19(30-3)27-20-22(24)25-14-26-23(20)28(21)2/h5-9,11-12,14H,4,10,13H2,1-3H3