6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one

C16H13N5OS2 — CID 1288597

IUPAC6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc(CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2)cs1
InChIInChI=1S/C16H13N5OS2/c1-10-18-11(8-23-10)9-24-16-19-14-13(7-17-20-14)15(22)21(16)12-5-3-2-4-6-12/h2-8H,9H2,1H3,(H,17,20)
InChIKeyPJYACDWZSICXPQ-UHFFFAOYSA-N
MW355.45 g/mol
LogP3.17
Rot. Bonds4

About 6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 1288597) has the molecular formula C16H13N5OS2 and a molecular weight of 355.45 g/mol. Its IUPAC name is 6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID1288597
Molecular FormulaC16H13N5OS2
Molecular Weight355.45 g/mol
Exact Mass355.06
IUPAC Name6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc(CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2)cs1
InChIInChI=1S/C16H13N5OS2/c1-10-18-11(8-23-10)9-24-16-19-14-13(7-17-20-14)15(22)21(16)12-5-3-2-4-6-12/h2-8H,9H2,1H3,(H,17,20)
InChIKeyPJYACDWZSICXPQ-UHFFFAOYSA-N
XLogP3.17
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one (CID 1288597) is 6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc(CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2)cs1.
What is the InChIKey of 6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is PJYACDWZSICXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS2/c1-10-18-11(8-23-10)9-24-16-19-14-13(7-17-20-14)15(22)21(16)12-5-3-2-4-6-12/h2-8H,9H2,1H3,(H,17,20).
What are the key properties of 6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 355.45 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 1288597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).