5-ethynyl-4-[(4-methoxyphenyl)sulfonyl-(phenylmethyl)amino]thiophene-3-carboxylic acid

Systemtic Name: 5-ethynyl-4-[(4-methoxyphenyl)sulfonyl-(phenylmethyl)amino]thiophene-3-carboxylic acid Openeye Name: 4-[benzyl-(4-methoxyphenyl)sulfonyl-amino]-5-ethynyl-thiophene-3-carboxylic acid CAS Name: 5-ethynyl-4-[(4-methoxyphenyl)sulfonyl-(phenylmethyl)amino]-3-thiophenecarboxylic acid IUPAC Name: 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-5-ethynylthiophene-3-carboxylic acid Traditional Name: 4-[benzyl-(4-methoxyphenyl)sulfonyl-amino]-5-ethynyl-3-thenoic acid Formula: C21H17NO5S2 MolecularWeight: 427.49338

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=CC=C2)C3=C(SC=C3C(=O)O)C#C

Isomeric SMILES

COC1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=CC=C2)C3=C(SC=C3C(=O)O)C#C

InChI

InChI=1S/C21H17NO5S2/c1-3-19-20(18(14-28-19)21(23)24)22(13-15-7-5-4-6-8-15)29(25,26)17-11-9-16(27-2)10-12-17/h1,4-12,14H,13H2,2H3,(H,23,24)