(3S)-3-[(3-chloranyl-1-benzothiophen-2-yl)carbonylamino]-3-(4-propoxyphenyl)propanoic acid

Systemtic Name: (3S)-3-[(3-chloranyl-1-benzothiophen-2-yl)carbonylamino]-3-(4-propoxyphenyl)propanoic acid Openeye Name: (3S)-3-[(3-chlorobenzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoic acid CAS Name: (3S)-3-[[(3-chloro-1-benzothiophen-2-yl)-oxomethyl]amino]-3-(4-propoxyphenyl)propanoic acid IUPAC Name: (3S)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoic acid Traditional Name: (3S)-3-[(3-chlorobenzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propionic acid Formula: C21H20ClNO4S MolecularWeight: 417.9058

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=CC=C(C=C1)C(CC(=O)O)NC(=O)C2=C(C3=CC=CC=C3S2)Cl

Isomeric SMILES

CCCOC1=CC=C(C=C1)[C@H](CC(=O)O)NC(=O)C2=C(C3=CC=CC=C3S2)Cl

InChI

InChI=1S/C21H20ClNO4S/c1-2-11-27-14-9-7-13(8-10-14)16(12-18(24)25)23-21(26)20-19(22)15-5-3-4-6-17(15)28-20/h3-10,16H,2,11-12H2,1H3,(H,23,26)(H,24,25)/t16-/m0/s1