4-[5-(4-aminocarbonylpiperazin-1-yl)-2-bromanyl-phenyl]-5-chloranyl-3-methyl-1-benzothiophene-2-sulfonic acid

Systemtic Name: 4-[5-(4-aminocarbonylpiperazin-1-yl)-2-bromanyl-phenyl]-5-chloranyl-3-methyl-1-benzothiophene-2-sulfonic acid Openeye Name: 4-[2-bromo-5-(4-carbamoylpiperazin-1-yl)phenyl]-5-chloro-3-methyl-benzothiophene-2-sulfonic acid CAS Name: 4-[2-bromo-5-(4-carbamoyl-1-piperazinyl)phenyl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonic acid IUPAC Name: 4-[2-bromo-5-(4-carbamoylpiperazin-1-yl)phenyl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonic acid Traditional Name: 4-[2-bromo-5-(4-carbamoylpiperazino)phenyl]-5-chloro-3-methyl-benzothiophene-2-sulfonic acid Formula: C20H19BrClN3O4S2 MolecularWeight: 544.86956

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC2=C1C(=C(C=C2)Cl)C3=C(C=CC(=C3)N4CCN(CC4)C(=O)N)Br)S(=O)(=O)O

Isomeric SMILES

CC1=C(SC2=C1C(=C(C=C2)Cl)C3=C(C=CC(=C3)N4CCN(CC4)C(=O)N)Br)S(=O)(=O)O

InChI

InChI=1S/C20H19BrClN3O4S2/c1-11-17-16(30-19(11)31(27,28)29)5-4-15(22)18(17)13-10-12(2-3-14(13)21)24-6-8-25(9-7-24)20(23)26/h2-5,10H,6-9H2,1H3,(H2,23,26)(H,27,28,29)