methyl 2-(4-thiophen-3-ylsulfonyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate

Systemtic Name: methyl 2-(4-thiophen-3-ylsulfonyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate Openeye Name: methyl 2-[4-(3-thienylsulfonyl)-1,4-diazepan-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate CAS Name: 2-[4-(3-thiophenylsulfonyl)-1,4-diazepan-1-yl]-4-(trifluoromethyl)-5-pyrimidinecarboxylic acid methyl ester IUPAC Name: methyl 2-(4-thiophen-3-ylsulfonyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate Traditional Name: 2-[4-(3-thienylsulfonyl)-1,4-diazepan-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid methyl ester Formula: C16H17F3N4O4S2 MolecularWeight: 450.45579

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CN=C(N=C1C(F)(F)F)N2CCCN(CC2)S(=O)(=O)C3=CSC=C3

Isomeric SMILES

COC(=O)C1=CN=C(N=C1C(F)(F)F)N2CCCN(CC2)S(=O)(=O)C3=CSC=C3

InChI

InChI=1S/C16H17F3N4O4S2/c1-27-14(24)12-9-20-15(21-13(12)16(17,18)19)22-4-2-5-23(7-6-22)29(25,26)11-3-8-28-10-11/h3,8-10H,2,4-7H2,1H3