3-[[4-(2-carboxyethylcarbamoyl)benzo[e][1]benzothiol-8-yl]carbonylamino]propanoic acid

Systemtic Name: 3-[[4-(2-carboxyethylcarbamoyl)benzo[e][1]benzothiol-8-yl]carbonylamino]propanoic acid Openeye Name: 3-[[4-(2-carboxyethylcarbamoyl)benzo[e]benzothiophene-8-carbonyl]amino]propanoic acid CAS Name: 3-[[[4-[(2-carboxyethylamino)-oxomethyl]-8-benzo[e][1]benzothiolyl]-oxomethyl]amino]propanoic acid IUPAC Name: 3-[[4-(2-carboxyethylcarbamoyl)benzo[e][1]benzothiole-8-carbonyl]amino]propanoic acid Traditional Name: 3-[[4-(2-carboxyethylcarbamoyl)benzo[e]benzothiophene-8-carbonyl]amino]propionic acid Formula: C20H18N2O6S MolecularWeight: 414.43172

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC2=C3C=CSC3=C(C=C21)C(=O)NCCC(=O)O)C(=O)NCCC(=O)O

Isomeric SMILES

C1=CC(=CC2=C3C=CSC3=C(C=C21)C(=O)NCCC(=O)O)C(=O)NCCC(=O)O

InChI

InChI=1S/C20H18N2O6S/c23-16(24)3-6-21-19(27)12-2-1-11-9-15(20(28)22-7-4-17(25)26)18-13(5-8-29-18)14(11)10-12/h1-2,5,8-10H,3-4,6-7H2,(H,21,27)(H,22,28)(H,23,24)(H,25,26)