3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(8-nitro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one

Systemtic Name: 3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(8-nitro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one Openeye Name: 3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(8-nitro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one CAS Name: 3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(8-nitro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-1-propanone IUPAC Name: 3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(8-nitro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one Traditional Name: 3-(homoveratrylamino)-1-(8-nitro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one Formula: C22H27N3O5S MolecularWeight: 445.53188

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CCNCCC(=O)N2CCCSC3=C2C=CC(=C3)[N+](=O)[O-])OC

Isomeric SMILES

COC1=C(C=C(C=C1)CCNCCC(=O)N2CCCSC3=C2C=CC(=C3)[N+](=O)[O-])OC

InChI

InChI=1S/C22H27N3O5S/c1-29-19-7-4-16(14-20(19)30-2)8-10-23-11-9-22(26)24-12-3-13-31-21-15-17(25(27)28)5-6-18(21)24/h4-7,14-15,23H,3,8-13H2,1-2H3