2-[[2-[3-(5-carbamimidoyl-2-methylsulfanyl-thiophen-3-yl)sulfonylphenyl]-3-methyl-phenyl]amino]ethanoic acid

Systemtic Name: 2-[[2-[3-(5-carbamimidoyl-2-methylsulfanyl-thiophen-3-yl)sulfonylphenyl]-3-methyl-phenyl]amino]ethanoic acid Openeye Name: 2-[2-[3-[(5-carbamimidoyl-2-methylsulfanyl-3-thienyl)sulfonyl]phenyl]-3-methyl-anilino]acetic acid CAS Name: 2-[2-[3-[[5-carbamimidoyl-2-(methylthio)-3-thiophenyl]sulfonyl]phenyl]-3-methylanilino]acetic acid IUPAC Name: 2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylanilino]acetic acid Traditional Name: 2-[2-[3-[[5-amidino-2-(methylthio)-3-thienyl]sulfonyl]phenyl]-3-methyl-anilino]acetic acid Formula: C21H21N3O4S3 MolecularWeight: 475.60414

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)NCC(=O)O)C2=CC(=CC=C2)S(=O)(=O)C3=C(SC(=C3)C(=N)N)SC

Isomeric SMILES

CC1=C(C(=CC=C1)NCC(=O)O)C2=CC(=CC=C2)S(=O)(=O)C3=C(SC(=C3)C(=N)N)SC

InChI

InChI=1S/C21H21N3O4S3/c1-12-5-3-8-15(24-11-18(25)26)19(12)13-6-4-7-14(9-13)31(27,28)17-10-16(20(22)23)30-21(17)29-2/h3-10,24H,11H2,1-2H3,(H3,22,23)(H,25,26)