(2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-1-benzothiophen-2-yl]carbonylamino]-4-methylsulfanyl-butanoic acid

Systemtic Name: (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-1-benzothiophen-2-yl]carbonylamino]-4-methylsulfanyl-butanoic acid Openeye Name: (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)benzothiophene-2-carbonyl]amino]-4-methylsulfanyl-butanoic acid CAS Name: (2S)-2-[[[4-(1H-imidazol-5-ylmethylamino)-1-benzothiophen-2-yl]-oxomethyl]amino]-4-(methylthio)butanoic acid IUPAC Name: (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-1-benzothiophene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid Traditional Name: (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)benzothiophene-2-carbonyl]amino]-4-(methylthio)butyric acid Formula: C18H20N4O3S2 MolecularWeight: 404.5064

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)O)NC(=O)C1=CC2=C(C=CC=C2S1)NCC3=CN=CN3

Isomeric SMILES

CSCC[C@@H](C(=O)O)NC(=O)C1=CC2=C(C=CC=C2S1)NCC3=CN=CN3

InChI

InChI=1S/C18H20N4O3S2/c1-26-6-5-14(18(24)25)22-17(23)16-7-12-13(3-2-4-15(12)27-16)20-9-11-8-19-10-21-11/h2-4,7-8,10,14,20H,5-6,9H2,1H3,(H,19,21)(H,22,23)(H,24,25)/t14-/m0/s1