[2-[4-(hydroxymethyl)phenyl]-7-methyl-6,8-bis(oxidanylidene)-3-thiophen-3-yl-isoquinolin-7-yl] cyclopentanecarboxylate

Systemtic Name: [2-[4-(hydroxymethyl)phenyl]-7-methyl-6,8-bis(oxidanylidene)-3-thiophen-3-yl-isoquinolin-7-yl] cyclopentanecarboxylate Openeye Name: [2-[4-(hydroxymethyl)phenyl]-7-methyl-6,8-dioxo-3-(3-thienyl)-7-isoquinolyl] cyclopentanecarboxylate CAS Name: cyclopentanecarboxylic acid [2-[4-(hydroxymethyl)phenyl]-7-methyl-6,8-dioxo-3-(3-thiophenyl)-7-isoquinolinyl] ester IUPAC Name: [2-[4-(hydroxymethyl)phenyl]-7-methyl-6,8-dioxo-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate Traditional Name: cyclopentanecarboxylic acid [6,8-diketo-7-methyl-2-(4-methylolphenyl)-3-(3-thienyl)-7-isoquinolyl] ester Formula: C27H25NO5S MolecularWeight: 475.5561

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(=O)C=C2C=C(N(C=C2C1=O)C3=CC=C(C=C3)CO)C4=CSC=C4)OC(=O)C5CCCC5

Isomeric SMILES

CC1(C(=O)C=C2C=C(N(C=C2C1=O)C3=CC=C(C=C3)CO)C4=CSC=C4)OC(=O)C5CCCC5

InChI

InChI=1S/C27H25NO5S/c1-27(33-26(32)18-4-2-3-5-18)24(30)13-20-12-23(19-10-11-34-16-19)28(14-22(20)25(27)31)21-8-6-17(15-29)7-9-21/h6-14,16,18,29H,2-5,15H2,1H3