6-(4-fluorophenyl)-2-(1-methylpyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one

C16H11FN4OS — CID 138994697

IUPAC6-(4-fluorophenyl)-2-(1-methylpyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCn1cc(-c2nc3cc(-c4ccc(F)cc4)sc3c(=O)[nH]2)cn1
InChIInChI=1S/C16H11FN4OS/c1-21-8-10(7-18-21)15-19-12-6-13(23-14(12)16(22)20-15)9-2-4-11(17)5-3-9/h2-8H,1H3,(H,19,20,22)
InChIKeyGAPRIPXAGOOYMC-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.19
Rot. Bonds2

About 6-(4-fluorophenyl)-2-(1-methylpyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one

6-(4-fluorophenyl)-2-(1-methylpyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 138994697) has the molecular formula C16H11FN4OS and a molecular weight of 326.36 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-(1-methylpyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-(1-methylpyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID138994697
Molecular FormulaC16H11FN4OS
Molecular Weight326.36 g/mol
Exact Mass326.06
IUPAC Name6-(4-fluorophenyl)-2-(1-methylpyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCn1cc(-c2nc3cc(-c4ccc(F)cc4)sc3c(=O)[nH]2)cn1
InChIInChI=1S/C16H11FN4OS/c1-21-8-10(7-18-21)15-19-12-6-13(23-14(12)16(22)20-15)9-2-4-11(17)5-3-9/h2-8H,1H3,(H,19,20,22)
InChIKeyGAPRIPXAGOOYMC-UHFFFAOYSA-N
XLogP3.19
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2-(1-methylpyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-fluorophenyl)-2-(1-methylpyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one (CID 138994697) is 6-(4-fluorophenyl)-2-(1-methylpyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-fluorophenyl)-2-(1-methylpyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-fluorophenyl)-2-(1-methylpyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one is Cn1cc(-c2nc3cc(-c4ccc(F)cc4)sc3c(=O)[nH]2)cn1.
What is the InChIKey of 6-(4-fluorophenyl)-2-(1-methylpyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is GAPRIPXAGOOYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4OS/c1-21-8-10(7-18-21)15-19-12-6-13(23-14(12)16(22)20-15)9-2-4-11(17)5-3-9/h2-8H,1H3,(H,19,20,22).
What are the key properties of 6-(4-fluorophenyl)-2-(1-methylpyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
6-(4-fluorophenyl)-2-(1-methylpyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 326.36 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2-(1-methylpyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 138994697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).