3-[3-(5-carbamimidoyl-2-methylsulfanyl-thiophen-3-yl)sulfonylphenyl]-2-methyl-benzoic acid

Systemtic Name: 3-[3-(5-carbamimidoyl-2-methylsulfanyl-thiophen-3-yl)sulfonylphenyl]-2-methyl-benzoic acid Openeye Name: 3-[3-[(5-carbamimidoyl-2-methylsulfanyl-3-thienyl)sulfonyl]phenyl]-2-methyl-benzoic acid CAS Name: 3-[3-[[5-carbamimidoyl-2-(methylthio)-3-thiophenyl]sulfonyl]phenyl]-2-methylbenzoic acid IUPAC Name: 3-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-2-methylbenzoic acid Traditional Name: 3-[3-[[5-amidino-2-(methylthio)-3-thienyl]sulfonyl]phenyl]-2-methyl-benzoic acid Formula: C20H18N2O4S3 MolecularWeight: 446.56292

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1C(=O)O)C2=CC(=CC=C2)S(=O)(=O)C3=C(SC(=C3)C(=N)N)SC

Isomeric SMILES

CC1=C(C=CC=C1C(=O)O)C2=CC(=CC=C2)S(=O)(=O)C3=C(SC(=C3)C(=N)N)SC

InChI

InChI=1S/C20H18N2O4S3/c1-11-14(7-4-8-15(11)19(23)24)12-5-3-6-13(9-12)29(25,26)17-10-16(18(21)22)28-20(17)27-2/h3-10H,1-2H3,(H3,21,22)(H,23,24)