ethyl 2-[4-[1-(azepan-1-yl)-1-oxidanylidene-butan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]ethanoate

Systemtic Name: ethyl 2-[4-[1-(azepan-1-yl)-1-oxidanylidene-butan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]ethanoate Openeye Name: ethyl 2-[4-[1-(azepane-1-carbonyl)propylsulfanyl]-1H-1,5-benzodiazepin-2-yl]acetate CAS Name: 2-[4-[[1-(1-azepanyl)-1-oxobutan-2-yl]thio]-1H-1,5-benzodiazepin-2-yl]acetic acid ethyl ester IUPAC Name: ethyl 2-[4-[1-(azepan-1-yl)-1-oxobutan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate Traditional Name: 2-[4-[1-(azepane-1-carbonyl)propylthio]-1H-1,5-benzodiazepin-2-yl]acetic acid ethyl ester Formula: C23H31N3O3S MolecularWeight: 429.57554

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)N1CCCCCC1)SC2=NC3=CC=CC=C3NC(=C2)CC(=O)OCC

Isomeric SMILES

CCC(C(=O)N1CCCCCC1)SC2=NC3=CC=CC=C3NC(=C2)CC(=O)OCC

InChI

InChI=1S/C23H31N3O3S/c1-3-20(23(28)26-13-9-5-6-10-14-26)30-21-15-17(16-22(27)29-4-2)24-18-11-7-8-12-19(18)25-21/h7-8,11-12,15,20,24H,3-6,9-10,13-14,16H2,1-2H3