2-[4-(1-hydroxy-3-azabicyclo[3.1.0]hexane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one

C16H15N5O3S — CID 126750671

IUPAC2-[4-(1-hydroxy-3-azabicyclo[3.1.0]hexane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CC3CC3(O)C2)cnn1-c1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C16H15N5O3S/c1-8-11(14(23)20-6-9-4-16(9,24)7-20)5-17-21(8)15-18-12(22)10-2-3-25-13(10)19-15/h2-3,5,9,24H,4,6-7H2,1H3,(H,18,19,22)
InChIKeyMLKKPBATVGXXDX-UHFFFAOYSA-N
MW357.40 g/mol
LogP0.69
Rot. Bonds2

About 2-[4-(1-hydroxy-3-azabicyclo[3.1.0]hexane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one

2-[4-(1-hydroxy-3-azabicyclo[3.1.0]hexane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 126750671) has the molecular formula C16H15N5O3S and a molecular weight of 357.40 g/mol. Its IUPAC name is 2-[4-(1-hydroxy-3-azabicyclo[3.1.0]hexane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(1-hydroxy-3-azabicyclo[3.1.0]hexane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID126750671
Molecular FormulaC16H15N5O3S
Molecular Weight357.40 g/mol
Exact Mass357.09
IUPAC Name2-[4-(1-hydroxy-3-azabicyclo[3.1.0]hexane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CC3CC3(O)C2)cnn1-c1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C16H15N5O3S/c1-8-11(14(23)20-6-9-4-16(9,24)7-20)5-17-21(8)15-18-12(22)10-2-3-25-13(10)19-15/h2-3,5,9,24H,4,6-7H2,1H3,(H,18,19,22)
InChIKeyMLKKPBATVGXXDX-UHFFFAOYSA-N
XLogP0.69
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-hydroxy-3-azabicyclo[3.1.0]hexane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(1-hydroxy-3-azabicyclo[3.1.0]hexane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 126750671) is 2-[4-(1-hydroxy-3-azabicyclo[3.1.0]hexane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(1-hydroxy-3-azabicyclo[3.1.0]hexane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(1-hydroxy-3-azabicyclo[3.1.0]hexane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1c(C(=O)N2CC3CC3(O)C2)cnn1-c1nc2sccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-(1-hydroxy-3-azabicyclo[3.1.0]hexane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is MLKKPBATVGXXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S/c1-8-11(14(23)20-6-9-4-16(9,24)7-20)5-17-21(8)15-18-12(22)10-2-3-25-13(10)19-15/h2-3,5,9,24H,4,6-7H2,1H3,(H,18,19,22).
What are the key properties of 2-[4-(1-hydroxy-3-azabicyclo[3.1.0]hexane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
2-[4-(1-hydroxy-3-azabicyclo[3.1.0]hexane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 357.40 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-hydroxy-3-azabicyclo[3.1.0]hexane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 126750671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).