4-(3-methoxy-4-propan-2-yloxy-phenyl)-3-methyl-1-pyrimidin-2-yl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one

Systemtic Name: 4-(3-methoxy-4-propan-2-yloxy-phenyl)-3-methyl-1-pyrimidin-2-yl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one Openeye Name: 4-(4-isopropoxy-3-methoxy-phenyl)-3-methyl-1-pyrimidin-2-yl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one CAS Name: 4-(3-methoxy-4-propan-2-yloxyphenyl)-3-methyl-1-(2-pyrimidinyl)-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one IUPAC Name: 4-(3-methoxy-4-propan-2-yloxyphenyl)-3-methyl-1-pyrimidin-2-yl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one Traditional Name: 4-(4-isopropoxy-3-methoxy-phenyl)-3-methyl-1-(2-pyrimidyl)-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one Formula: C21H23N5O3S MolecularWeight: 425.50402

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23N5O3S/c1-12(2)29-15-7-6-14(10-16(15)28-4)19-18-13(3)25-26(21-22-8-5-9-23-21)20(18)24-17(27)11-30-19/h5-10,12,19,25H,11H2,1-4H3