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

C17H17FN3O2S+ — CID 9023047

IUPAC5-(4-fluorophenyl)-2-(morpholin-4-ium-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C[NH+]2CCOCC2)nc2scc(-c3ccc(F)cc3)c12
InChIInChI=1S/C17H16FN3O2S/c18-12-3-1-11(2-4-12)13-10-24-17-15(13)16(22)19-14(20-17)9-21-5-7-23-8-6-21/h1-4,10H,5-9H2,(H,19,20,22)/p+1
InChIKeyHCTBNHBWKXHJCQ-UHFFFAOYSA-O
MW346.41 g/mol
LogP1.21
Rot. Bonds3

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

5-(4-fluorophenyl)-2-(morpholin-4-ium-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 9023047) has the molecular formula C17H17FN3O2S+ and a molecular weight of 346.41 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-(morpholin-4-ium-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-(morpholin-4-ium-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID9023047
Molecular FormulaC17H17FN3O2S+
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name5-(4-fluorophenyl)-2-(morpholin-4-ium-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C[NH+]2CCOCC2)nc2scc(-c3ccc(F)cc3)c12
InChIInChI=1S/C17H16FN3O2S/c18-12-3-1-11(2-4-12)13-10-24-17-15(13)16(22)19-14(20-17)9-21-5-7-23-8-6-21/h1-4,10H,5-9H2,(H,19,20,22)/p+1
InChIKeyHCTBNHBWKXHJCQ-UHFFFAOYSA-O
XLogP1.21
TPSA59.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-fluorophenyl)-2-(piperidin-1-ium-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 9023008
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
5-(4-fluorophenyl)-2-[[[(1R)-2-morpholin-4-yl-1-phenylethyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 30636614
2-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8602625
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
[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
(3-fluorophenyl)methyl-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-methylazanium
CID 9023122
ethyl 4-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperazine-1-carboxylate
CID 9023058
1-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidin-1-ium-4-carboxamide
CID 9291984
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 24630278

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-(morpholin-4-ium-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-fluorophenyl)-2-(morpholin-4-ium-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 9023047) is 5-(4-fluorophenyl)-2-(morpholin-4-ium-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-fluorophenyl)-2-(morpholin-4-ium-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-fluorophenyl)-2-(morpholin-4-ium-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(C[NH+]2CCOCC2)nc2scc(-c3ccc(F)cc3)c12.
What is the InChIKey of 5-(4-fluorophenyl)-2-(morpholin-4-ium-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is HCTBNHBWKXHJCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16FN3O2S/c18-12-3-1-11(2-4-12)13-10-24-17-15(13)16(22)19-14(20-17)9-21-5-7-23-8-6-21/h1-4,10H,5-9H2,(H,19,20,22)/p+1.
What are the key properties of 5-(4-fluorophenyl)-2-(morpholin-4-ium-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
5-(4-fluorophenyl)-2-(morpholin-4-ium-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 346.41 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-(morpholin-4-ium-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 9023047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).