2-[2-(6-chloranyl-7-methoxy-4-methyl-2-oxidanylidene-chromen-3-yl)ethanoylamino]-3-(phenylmethylsulfanyl)propanoic acid

Systemtic Name: 2-[2-(6-chloranyl-7-methoxy-4-methyl-2-oxidanylidene-chromen-3-yl)ethanoylamino]-3-(phenylmethylsulfanyl)propanoic acid Openeye Name: 3-benzylsulfanyl-2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxo-chromen-3-yl)acetyl]amino]propanoic acid CAS Name: 2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxo-1-benzopyran-3-yl)-1-oxoethyl]amino]-3-(phenylmethylthio)propanoic acid IUPAC Name: 3-benzylsulfanyl-2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid Traditional Name: 3-(benzylthio)-2-[[2-(6-chloro-2-keto-7-methoxy-4-methyl-chromen-3-yl)acetyl]amino]propionic acid Formula: C23H22ClNO6S MolecularWeight: 475.94188

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)OC2=CC(=C(C=C12)Cl)OC)CC(=O)NC(CSCC3=CC=CC=C3)C(=O)O

Isomeric SMILES

CC1=C(C(=O)OC2=CC(=C(C=C12)Cl)OC)CC(=O)NC(CSCC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C23H22ClNO6S/c1-13-15-8-17(24)20(30-2)10-19(15)31-23(29)16(13)9-21(26)25-18(22(27)28)12-32-11-14-6-4-3-5-7-14/h3-8,10,18H,9,11-12H2,1-2H3,(H,25,26)(H,27,28)