5-(2-methylpropyl)-2-[4-(pyrazol-1-ylmethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one

C20H20N4OS — CID 167817151

IUPAC5-(2-methylpropyl)-2-[4-(pyrazol-1-ylmethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)Cc1csc2nc(-c3ccc(Cn4cccn4)cc3)[nH]c(=O)c12
InChIInChI=1S/C20H20N4OS/c1-13(2)10-16-12-26-20-17(16)19(25)22-18(23-20)15-6-4-14(5-7-15)11-24-9-3-8-21-24/h3-9,12-13H,10-11H2,1-2H3,(H,22,23,25)
InChIKeyNJOFNCRXJHLPQL-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.09
Rot. Bonds5

About 5-(2-methylpropyl)-2-[4-(pyrazol-1-ylmethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(2-methylpropyl)-2-[4-(pyrazol-1-ylmethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 167817151) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is 5-(2-methylpropyl)-2-[4-(pyrazol-1-ylmethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2-methylpropyl)-2-[4-(pyrazol-1-ylmethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID167817151
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name5-(2-methylpropyl)-2-[4-(pyrazol-1-ylmethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)Cc1csc2nc(-c3ccc(Cn4cccn4)cc3)[nH]c(=O)c12
InChIInChI=1S/C20H20N4OS/c1-13(2)10-16-12-26-20-17(16)19(25)22-18(23-20)15-6-4-14(5-7-15)11-24-9-3-8-21-24/h3-9,12-13H,10-11H2,1-2H3,(H,22,23,25)
InChIKeyNJOFNCRXJHLPQL-UHFFFAOYSA-N
XLogP4.09
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-2-[4-(pyrazol-1-ylmethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(2-methylpropyl)-2-[4-(pyrazol-1-ylmethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 167817151) is 5-(2-methylpropyl)-2-[4-(pyrazol-1-ylmethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2-methylpropyl)-2-[4-(pyrazol-1-ylmethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(2-methylpropyl)-2-[4-(pyrazol-1-ylmethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one is CC(C)Cc1csc2nc(-c3ccc(Cn4cccn4)cc3)[nH]c(=O)c12.
What is the InChIKey of 5-(2-methylpropyl)-2-[4-(pyrazol-1-ylmethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NJOFNCRXJHLPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-13(2)10-16-12-26-20-17(16)19(25)22-18(23-20)15-6-4-14(5-7-15)11-24-9-3-8-21-24/h3-9,12-13H,10-11H2,1-2H3,(H,22,23,25).
What are the key properties of 5-(2-methylpropyl)-2-[4-(pyrazol-1-ylmethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(2-methylpropyl)-2-[4-(pyrazol-1-ylmethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 364.47 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-2-[4-(pyrazol-1-ylmethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 167817151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).