2-[(4-ethylpyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

C18H16N3OS2+ — CID 8857409

IUPAC2-[(4-ethylpyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc[n+](Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C18H15N3OS2/c1-2-12-5-7-21(8-6-12)10-15-19-17(22)16-13(11-24-18(16)20-15)14-4-3-9-23-14/h3-9,11H,2,10H2,1H3/p+1
InChIKeyOKCWWXLXFKEEDK-UHFFFAOYSA-O
MW354.48 g/mol
LogP3.61
Rot. Bonds4

About 2-[(4-ethylpyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(4-ethylpyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 8857409) has the molecular formula C18H16N3OS2+ and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-[(4-ethylpyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-ethylpyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID8857409
Molecular FormulaC18H16N3OS2+
Molecular Weight354.48 g/mol
Exact Mass354.07
IUPAC Name2-[(4-ethylpyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc[n+](Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C18H15N3OS2/c1-2-12-5-7-21(8-6-12)10-15-19-17(22)16-13(11-24-18(16)20-15)14-4-3-9-23-14/h3-9,11H,2,10H2,1H3/p+1
InChIKeyOKCWWXLXFKEEDK-UHFFFAOYSA-O
XLogP3.61
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4-ethylpyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-bromoethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82065049
2-[(4-benzylpyridin-1-ium-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8859723
2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2097897
2-(2-methylpropylsulfanyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7587993
N-(5-methylhexan-2-yl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 24659184
5-(4-chlorophenyl)-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 31622793
2-[[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 26007017
4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 7226509
N-benzyl-N-methyl-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 24658759
[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] butanoate
CID 7766157
2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2089429
N-methyl-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-phenylacetamide
CID 24654386

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylpyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-ethylpyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 8857409) is 2-[(4-ethylpyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-ethylpyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-ethylpyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is CCc1cc[n+](Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)cc1.
What is the InChIKey of 2-[(4-ethylpyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is OKCWWXLXFKEEDK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15N3OS2/c1-2-12-5-7-21(8-6-12)10-15-19-17(22)16-13(11-24-18(16)20-15)14-4-3-9-23-14/h3-9,11H,2,10H2,1H3/p+1.
What are the key properties of 2-[(4-ethylpyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(4-ethylpyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 354.48 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylpyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8857409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).