S-[[6-cyano-3-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-pyridin-2-yl]methyl] adamantane-1-carbothioate

Systemtic Name: S-[[6-cyano-3-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-pyridin-2-yl]methyl] adamantane-1-carbothioate Openeye Name: S-[[6-cyano-3-methyl-5-(phenylcarbamoyl)-4-(2-thienyl)-2-pyridyl]methyl] adamantane-1-carbothioate CAS Name: 1-adamantanecarbothioic acid S-[[5-[anilino(oxo)methyl]-6-cyano-3-methyl-4-thiophen-2-yl-2-pyridinyl]methyl] ester IUPAC Name: S-[[6-cyano-3-methyl-5-(phenylcarbamoyl)-4-thiophen-2-ylpyridin-2-yl]methyl] adamantane-1-carbothioate Traditional Name: adamantane-1-carbothioic acid S-[[6-cyano-3-methyl-5-(phenylcarbamoyl)-4-(2-thienyl)-2-pyridyl]methyl] ester Formula: C30H29N3O2S2 MolecularWeight: 527.70016

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(N=C1CSC(=O)C23CC4CC(C2)CC(C4)C3)C#N)C(=O)NC5=CC=CC=C5)C6=CC=CS6

Isomeric SMILES

CC1=C(C(=C(N=C1CSC(=O)C23CC4CC(C2)CC(C4)C3)C#N)C(=O)NC5=CC=CC=C5)C6=CC=CS6

InChI

InChI=1S/C30H29N3O2S2/c1-18-24(17-37-29(35)30-13-19-10-20(14-30)12-21(11-19)15-30)33-23(16-31)27(26(18)25-8-5-9-36-25)28(34)32-22-6-3-2-4-7-22/h2-9,19-21H,10-15,17H2,1H3,(H,32,34)