4-(3-methyl-7-oxidanylidene-1-pyrimidin-2-yl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-4-yl)benzoic acid

Systemtic Name: 4-(3-methyl-7-oxidanylidene-1-pyrimidin-2-yl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-4-yl)benzoic acid Openeye Name: 4-(3-methyl-7-oxo-1-pyrimidin-2-yl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-4-yl)benzoic acid CAS Name: 4-[3-methyl-7-oxo-1-(2-pyrimidinyl)-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid IUPAC Name: 4-(3-methyl-7-oxo-1-pyrimidin-2-yl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-4-yl)benzoic acid Traditional Name: 4-[7-keto-3-methyl-1-(2-pyrimidyl)-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoic acid Formula: C18H15N5O3S MolecularWeight: 381.4084

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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)C(=O)O

Isomeric SMILES

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

InChI

InChI=1S/C18H15N5O3S/c1-10-14-15(11-3-5-12(6-4-11)17(25)26)27-9-13(24)21-16(14)23(22-10)18-19-7-2-8-20-18/h2-8,15,22H,9H2,1H3,(H,25,26)