4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

C17H19N3O3S — CID 56762043

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C(C)C)C(c2ccc3c(c2)OCCO3)S1
InChIInChI=1S/C17H19N3O3S/c1-9(2)20-16-14(17(21)19-20)15(24-10(3)18-16)11-4-5-12-13(8-11)23-7-6-22-12/h4-5,8-9,15H,6-7H2,1-3H3,(H,19,21)
InChIKeyUNFBVMDPACNTAI-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.41
Rot. Bonds2

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 56762043) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID56762043
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C(C)C)C(c2ccc3c(c2)OCCO3)S1
InChIInChI=1S/C17H19N3O3S/c1-9(2)20-16-14(17(21)19-20)15(24-10(3)18-16)11-4-5-12-13(8-11)23-7-6-22-12/h4-5,8-9,15H,6-7H2,1-3H3,(H,19,21)
InChIKeyUNFBVMDPACNTAI-UHFFFAOYSA-N
XLogP3.41
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 56762043) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is CC1=Nc2c(c(=O)[nH]n2C(C)C)C(c2ccc3c(c2)OCCO3)S1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is UNFBVMDPACNTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-9(2)20-16-14(17(21)19-20)15(24-10(3)18-16)11-4-5-12-13(8-11)23-7-6-22-12/h4-5,8-9,15H,6-7H2,1-3H3,(H,19,21).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 345.42 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 56762043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).