methyl (4R)-4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-pyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

Systemtic Name: methyl (4R)-4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-pyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: methyl (4R)-4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-pyrazol-4-yl]-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: (4R)-4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-4-pyrazolyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid methyl ester IUPAC Name: methyl (4R)-4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: (4R)-4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-pyrazol-4-yl]-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid methyl ester Formula: C20H22N4O4S MolecularWeight: 414.47808

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(NC(=S)N1)C2=CN(N=C2C3=CC4=C(C=C3)OCCCO4)C)C(=O)OC

Isomeric SMILES

CC1=C([C@H](NC(=S)N1)C2=CN(N=C2C3=CC4=C(C=C3)OCCCO4)C)C(=O)OC

InChI

InChI=1S/C20H22N4O4S/c1-11-16(19(25)26-3)18(22-20(29)21-11)13-10-24(2)23-17(13)12-5-6-14-15(9-12)28-8-4-7-27-14/h5-6,9-10,18H,4,7-8H2,1-3H3,(H2,21,22,29)/t18-/m1/s1