4-[2-[2-(1-benzothiophen-3-yl)propanoylamino]-4-(phenylazanylmethyl)phenyl]butanoic acid

Systemtic Name: 4-[2-[2-(1-benzothiophen-3-yl)propanoylamino]-4-(phenylazanylmethyl)phenyl]butanoic acid Openeye Name: 4-[4-(anilinomethyl)-2-[2-(benzothiophen-3-yl)propanoylamino]phenyl]butanoic acid CAS Name: 4-[4-(anilinomethyl)-2-[[2-(1-benzothiophen-3-yl)-1-oxopropyl]amino]phenyl]butanoic acid IUPAC Name: 4-[4-(anilinomethyl)-2-[2-(1-benzothiophen-3-yl)propanoylamino]phenyl]butanoic acid Traditional Name: 4-[4-(anilinomethyl)-2-[2-(benzothiophen-3-yl)propanoylamino]phenyl]butyric acid Formula: C28H28N2O3S MolecularWeight: 472.59852

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CSC2=CC=CC=C21)C(=O)NC3=C(C=CC(=C3)CNC4=CC=CC=C4)CCCC(=O)O

Isomeric SMILES

CC(C1=CSC2=CC=CC=C21)C(=O)NC3=C(C=CC(=C3)CNC4=CC=CC=C4)CCCC(=O)O

InChI

InChI=1S/C28H28N2O3S/c1-19(24-18-34-26-12-6-5-11-23(24)26)28(33)30-25-16-20(17-29-22-9-3-2-4-10-22)14-15-21(25)8-7-13-27(31)32/h2-6,9-12,14-16,18-19,29H,7-8,13,17H2,1H3,(H,30,33)(H,31,32)