3-methyl-4-(3-prop-2-ynoxyphenyl)-1-pyrimidin-2-yl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one

Systemtic Name: 3-methyl-4-(3-prop-2-ynoxyphenyl)-1-pyrimidin-2-yl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one Openeye Name: 3-methyl-4-(3-prop-2-ynoxyphenyl)-1-pyrimidin-2-yl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one CAS Name: 3-methyl-4-(3-prop-2-ynoxyphenyl)-1-(2-pyrimidinyl)-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one IUPAC Name: 3-methyl-4-(3-prop-2-ynoxyphenyl)-1-pyrimidin-2-yl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one Traditional Name: 3-methyl-4-(3-propargyloxyphenyl)-1-(2-pyrimidyl)-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one Formula: C20H17N5O2S MolecularWeight: 391.44628

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C2C(SCC(=O)N=C2N(N1)C3=NC=CC=N3)C4=CC(=CC=C4)OCC#C

Isomeric SMILES

CC1=C2C(SCC(=O)N=C2N(N1)C3=NC=CC=N3)C4=CC(=CC=C4)OCC#C

InChI

InChI=1S/C20H17N5O2S/c1-3-10-27-15-7-4-6-14(11-15)18-17-13(2)24-25(20-21-8-5-9-22-20)19(17)23-16(26)12-28-18/h1,4-9,11,18,24H,10,12H2,2H3