methyl 4-(6-methyl-3-oxo-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzoate

C17H19N3O3S — CID 56761570

IUPACmethyl 4-(6-methyl-3-oxo-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2SC(C)=Nc3c2c(=O)[nH]n3C(C)C)cc1
InChIInChI=1S/C17H19N3O3S/c1-9(2)20-15-13(16(21)19-20)14(24-10(3)18-15)11-5-7-12(8-6-11)17(22)23-4/h5-9,14H,1-4H3,(H,19,21)
InChIKeyBDVHZSWUEUSFGB-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.43
Rot. Bonds3

About methyl 4-(6-methyl-3-oxo-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzoate

methyl 4-(6-methyl-3-oxo-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzoate (PubChem CID 56761570) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl 4-(6-methyl-3-oxo-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(6-methyl-3-oxo-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzoate
PubChem CID56761570
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Namemethyl 4-(6-methyl-3-oxo-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2SC(C)=Nc3c2c(=O)[nH]n3C(C)C)cc1
InChIInChI=1S/C17H19N3O3S/c1-9(2)20-15-13(16(21)19-20)14(24-10(3)18-15)11-5-7-12(8-6-11)17(22)23-4/h5-9,14H,1-4H3,(H,19,21)
InChIKeyBDVHZSWUEUSFGB-UHFFFAOYSA-N
XLogP3.43
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-methyl-3-oxo-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzoate?
The IUPAC name of methyl 4-(6-methyl-3-oxo-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzoate (CID 56761570) is methyl 4-(6-methyl-3-oxo-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzoate.
What is the SMILES notation for methyl 4-(6-methyl-3-oxo-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzoate?
The canonical SMILES for methyl 4-(6-methyl-3-oxo-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzoate is COC(=O)c1ccc(C2SC(C)=Nc3c2c(=O)[nH]n3C(C)C)cc1.
What is the InChIKey of methyl 4-(6-methyl-3-oxo-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzoate?
The InChIKey is BDVHZSWUEUSFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-9(2)20-15-13(16(21)19-20)14(24-10(3)18-15)11-5-7-12(8-6-11)17(22)23-4/h5-9,14H,1-4H3,(H,19,21).
What are the key properties of methyl 4-(6-methyl-3-oxo-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzoate?
methyl 4-(6-methyl-3-oxo-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzoate has a molecular weight of 345.42 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-methyl-3-oxo-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzoate is sourced from PubChem (CID 56761570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).