2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C18H14N3OS+ — CID 135982987

IUPAC2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(C[n+]2cccc(-c3ccccc3)c2)nc2ccsc12
InChIInChI=1S/C18H13N3OS/c22-18-17-15(8-10-23-17)19-16(20-18)12-21-9-4-7-14(11-21)13-5-2-1-3-6-13/h1-11H,12H2/p+1
InChIKeyBXPQUZUDPVSHFP-UHFFFAOYSA-O
MW320.40 g/mol
LogP2.99
Rot. Bonds3

About 2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135982987) has the molecular formula C18H14N3OS+ and a molecular weight of 320.40 g/mol. Its IUPAC name is 2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135982987
Molecular FormulaC18H14N3OS+
Molecular Weight320.40 g/mol
Exact Mass320.09
IUPAC Name2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(C[n+]2cccc(-c3ccccc3)c2)nc2ccsc12
InChIInChI=1S/C18H13N3OS/c22-18-17-15(8-10-23-17)19-16(20-18)12-21-9-4-7-14(11-21)13-5-2-1-3-6-13/h1-11H,12H2/p+1
InChIKeyBXPQUZUDPVSHFP-UHFFFAOYSA-O
XLogP2.99
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-chloro-2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one
CID 135982989
2-[(2-chlorophenyl)methylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135836575
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,3-diphenylpropanamide
CID 135955544
2-(ethylaminomethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135967980
2-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136532006
2-[[[(2R)-2-hydroxy-2-phenylpropyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136857776
2-[[(E)-3-phenylprop-2-enyl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135680780
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]methanesulfonamide
CID 135992532
2-[(thiophen-2-ylmethylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135460673
2-(piperidin-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135496263
2-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137266156
2-[[(3-fluorophenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135777082

Frequently Asked Questions

What is the IUPAC name of 2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135982987) is 2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(C[n+]2cccc(-c3ccccc3)c2)nc2ccsc12.
What is the InChIKey of 2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is BXPQUZUDPVSHFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H13N3OS/c22-18-17-15(8-10-23-17)19-16(20-18)12-21-9-4-7-14(11-21)13-5-2-1-3-6-13/h1-11H,12H2/p+1.
What are the key properties of 2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 320.40 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135982987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).