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

C18H19FN3OS+ — CID 9023008

IUPAC5-(4-fluorophenyl)-2-(piperidin-1-ium-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C[NH+]2CCCCC2)nc2scc(-c3ccc(F)cc3)c12
InChIInChI=1S/C18H18FN3OS/c19-13-6-4-12(5-7-13)14-11-24-18-16(14)17(23)20-15(21-18)10-22-8-2-1-3-9-22/h4-7,11H,1-3,8-10H2,(H,20,21,23)/p+1
InChIKeyWMFSCYCPWCJWPH-UHFFFAOYSA-O
MW344.44 g/mol
LogP2.36
Rot. Bonds3

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

5-(4-fluorophenyl)-2-(piperidin-1-ium-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 9023008) has the molecular formula C18H19FN3OS+ and a molecular weight of 344.44 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-(piperidin-1-ium-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-(piperidin-1-ium-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID9023008
Molecular FormulaC18H19FN3OS+
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name5-(4-fluorophenyl)-2-(piperidin-1-ium-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C[NH+]2CCCCC2)nc2scc(-c3ccc(F)cc3)c12
InChIInChI=1S/C18H18FN3OS/c19-13-6-4-12(5-7-13)14-11-24-18-16(14)17(23)20-15(21-18)10-22-8-2-1-3-9-22/h4-7,11H,1-3,8-10H2,(H,20,21,23)/p+1
InChIKeyWMFSCYCPWCJWPH-UHFFFAOYSA-O
XLogP2.36
TPSA50.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-fluorophenyl)-2-(morpholin-4-ium-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 9023047
1-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidin-1-ium-4-carboxamide
CID 9023060
5-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889653
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 9023153
2-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8602625
[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium
CID 8015405
5-(4-fluorophenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82321979
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 24630278
(3-fluorophenyl)methyl-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-methylazanium
CID 9023122
5-(4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017897
5-(4-fluorophenyl)-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 9023090
ethyl 4-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperazine-1-carboxylate
CID 9023058

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-(piperidin-1-ium-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-fluorophenyl)-2-(piperidin-1-ium-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 9023008) is 5-(4-fluorophenyl)-2-(piperidin-1-ium-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-fluorophenyl)-2-(piperidin-1-ium-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-fluorophenyl)-2-(piperidin-1-ium-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(C[NH+]2CCCCC2)nc2scc(-c3ccc(F)cc3)c12.
What is the InChIKey of 5-(4-fluorophenyl)-2-(piperidin-1-ium-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is WMFSCYCPWCJWPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18FN3OS/c19-13-6-4-12(5-7-13)14-11-24-18-16(14)17(23)20-15(21-18)10-22-8-2-1-3-9-22/h4-7,11H,1-3,8-10H2,(H,20,21,23)/p+1.
What are the key properties of 5-(4-fluorophenyl)-2-(piperidin-1-ium-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
5-(4-fluorophenyl)-2-(piperidin-1-ium-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 344.44 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-(piperidin-1-ium-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 9023008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).