2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-3-thiophen-2-yl-propanoic acid

Systemtic Name: 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 2-[[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-(2-thienyl)propionic acid Formula: C25H26N2O7S2 MolecularWeight: 530.61314

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3CC2C(=O)NC(CC4=CC=CS4)C(=O)O)OC

Isomeric SMILES

COC1=C(C=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)NC(CC4=CC=CS4)C(=O)O)OC

InChI

InChI=1S/C25H26N2O7S2/c1-33-22-10-9-19(14-23(22)34-2)36(31,32)27-15-17-7-4-3-6-16(17)12-21(27)24(28)26-20(25(29)30)13-18-8-5-11-35-18/h3-11,14,20-21H,12-13,15H2,1-2H3,(H,26,28)(H,29,30)/t20?,21-/m0/s1