5-(2-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one

C17H16FN3OS — CID 46017887

IUPAC5-(2-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCCC2)nc2scc(-c3ccccc3F)c12
InChIInChI=1S/C17H16FN3OS/c18-13-6-2-1-5-11(13)12-10-23-17-15(12)16(22)19-14(20-17)9-21-7-3-4-8-21/h1-2,5-6,10H,3-4,7-9H2,(H,19,20,22)
InChIKeyAXTWAUDCSQKZJD-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.39
Rot. Bonds3

About 5-(2-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one

5-(2-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 46017887) has the molecular formula C17H16FN3OS and a molecular weight of 329.40 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID46017887
Molecular FormulaC17H16FN3OS
Molecular Weight329.40 g/mol
Exact Mass329.10
IUPAC Name5-(2-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCCC2)nc2scc(-c3ccccc3F)c12
InChIInChI=1S/C17H16FN3OS/c18-13-6-2-1-5-11(13)12-10-23-17-15(12)16(22)19-14(20-17)9-21-7-3-4-8-21/h1-2,5-6,10H,3-4,7-9H2,(H,19,20,22)
InChIKeyAXTWAUDCSQKZJD-UHFFFAOYSA-N
XLogP3.39
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(2-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 46017887) is 5-(2-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(2-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(CN2CCCC2)nc2scc(-c3ccccc3F)c12.
What is the InChIKey of 5-(2-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is AXTWAUDCSQKZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3OS/c18-13-6-2-1-5-11(13)12-10-23-17-15(12)16(22)19-14(20-17)9-21-7-3-4-8-21/h1-2,5-6,10H,3-4,7-9H2,(H,19,20,22).
What are the key properties of 5-(2-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
5-(2-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 329.40 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46017887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).