3-[2-[3-(furan-2-ylcarbonylamino)phenyl]sulfanylbutanoylamino]-4-methyl-benzoic acid

Systemtic Name: 3-[2-[3-(furan-2-ylcarbonylamino)phenyl]sulfanylbutanoylamino]-4-methyl-benzoic acid Openeye Name: 3-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylbutanoylamino]-4-methyl-benzoic acid CAS Name: 3-[[2-[[3-[[2-furanyl(oxo)methyl]amino]phenyl]thio]-1-oxobutyl]amino]-4-methylbenzoic acid IUPAC Name: 3-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylbutanoylamino]-4-methylbenzoic acid Traditional Name: 3-[2-[[3-(2-furoylamino)phenyl]thio]butanoylamino]-4-methyl-benzoic acid Formula: C23H22N2O5S MolecularWeight: 438.49618

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=C(C=CC(=C1)C(=O)O)C)SC2=CC=CC(=C2)NC(=O)C3=CC=CO3

Isomeric SMILES

CCC(C(=O)NC1=C(C=CC(=C1)C(=O)O)C)SC2=CC=CC(=C2)NC(=O)C3=CC=CO3

InChI

InChI=1S/C23H22N2O5S/c1-3-20(22(27)25-18-12-15(23(28)29)10-9-14(18)2)31-17-7-4-6-16(13-17)24-21(26)19-8-5-11-30-19/h4-13,20H,3H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)