methyl 3-[[2-[2-(1-adamantylamino)-2-oxidanylidene-ethyl]sulfanylphenyl]carbonylamino]-4-fluoranyl-benzoate

Systemtic Name: methyl 3-[[2-[2-(1-adamantylamino)-2-oxidanylidene-ethyl]sulfanylphenyl]carbonylamino]-4-fluoranyl-benzoate Openeye Name: methyl 3-[[2-[2-(1-adamantylamino)-2-oxo-ethyl]sulfanylbenzoyl]amino]-4-fluoro-benzoate CAS Name: 3-[[[2-[[2-(1-adamantylamino)-2-oxoethyl]thio]phenyl]-oxomethyl]amino]-4-fluorobenzoic acid methyl ester IUPAC Name: methyl 3-[[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoyl]amino]-4-fluorobenzoate Traditional Name: 3-[[2-[[2-(1-adamantylamino)-2-keto-ethyl]thio]benzoyl]amino]-4-fluoro-benzoic acid methyl ester Formula: C27H29FN2O4S MolecularWeight: 496.593563

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)F)NC(=O)C2=CC=CC=C2SCC(=O)NC34CC5CC(C3)CC(C5)C4

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)F)NC(=O)C2=CC=CC=C2SCC(=O)NC34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C27H29FN2O4S/c1-34-26(33)19-6-7-21(28)22(11-19)29-25(32)20-4-2-3-5-23(20)35-15-24(31)30-27-12-16-8-17(13-27)10-18(9-16)14-27/h2-7,11,16-18H,8-10,12-15H2,1H3,(H,29,32)(H,30,31)