(E)-3-[4-(4-phenethylpiperazin-1-yl)-1-benzothiophen-2-yl]prop-2-enamide hydrate hydrochloride

Systemtic Name: (E)-3-[4-(4-phenethylpiperazin-1-yl)-1-benzothiophen-2-yl]prop-2-enamide hydrate hydrochloride Openeye Name: (E)-3-[4-(4-phenethylpiperazin-1-yl)benzothiophen-2-yl]prop-2-enamide hydrate hydrochloride CAS Name: (E)-3-[4-(4-phenethyl-1-piperazinyl)-1-benzothiophen-2-yl]-2-propenamide hydrate hydrochloride IUPAC Name: (E)-3-[4-(4-phenethylpiperazin-1-yl)-1-benzothiophen-2-yl]prop-2-enamide hydrate hydrochloride Traditional Name: (E)-3-[4-(4-phenethylpiperazino)benzothiophen-2-yl]acrylamide hydrate hydrochloride Formula: C23H28ClN3O2S MolecularWeight: 446.00532

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CCC2=CC=CC=C2)C3=C4C=C(SC4=CC=C3)C=CC(=O)N.O.Cl

Isomeric SMILES

C1CN(CCN1CCC2=CC=CC=C2)C3=C4C=C(SC4=CC=C3)/C=C/C(=O)N.O.Cl

InChI

InChI=1S/C23H25N3OS.ClH.H2O/c24-23(27)10-9-19-17-20-21(7-4-8-22(20)28-19)26-15-13-25(14-16-26)12-11-18-5-2-1-3-6-18;;/h1-10,17H,11-16H2,(H2,24,27);1H;1H2/b10-9+;;