2-[7-(4-methylphenyl)carbothioyl-1-benzofuran-5-yl]ethanoic acid; propan-2-amine

Systemtic Name: 2-[7-(4-methylphenyl)carbothioyl-1-benzofuran-5-yl]ethanoic acid; propan-2-amine Openeye Name: 2-[7-(4-methylbenzenecarbothioyl)benzofuran-5-yl]acetic acid; propan-2-amine CAS Name: 2-[7-[(4-methylphenyl)-sulfanylidenemethyl]-5-benzofuranyl]acetic acid; 2-propanamine IUPAC Name: 2-[7-(4-methylbenzenecarbothioyl)-1-benzofuran-5-yl]acetic acid; propan-2-amine Traditional Name: isopropylamine; 2-[7-(4-methylthiobenzoyl)benzofuran-5-yl]acetic acid Formula: C21H23NO3S MolecularWeight: 369.47722

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=S)C2=C3C(=CC(=C2)CC(=O)O)C=CO3.CC(C)N

Isomeric SMILES

CC1=CC=C(C=C1)C(=S)C2=C3C(=CC(=C2)CC(=O)O)C=CO3.CC(C)N

InChI

InChI=1S/C18H14O3S.C3H9N/c1-11-2-4-13(5-3-11)18(22)15-9-12(10-16(19)20)8-14-6-7-21-17(14)15;1-3(2)4/h2-9H,10H2,1H3,(H,19,20);3H,4H2,1-2H3