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

C13H9FN2O3S2 — CID 82321979

IUPAC5-(4-fluorophenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1
InChIInChI=1S/C13H9FN2O3S2/c1-21(18,19)13-15-11(17)10-9(6-20-12(10)16-13)7-2-4-8(14)5-3-7/h2-6H,1H3,(H,15,16,17)
InChIKeyIJZITYKXOMSAKK-UHFFFAOYSA-N
MW324.36 g/mol
LogP2.19
Rot. Bonds2

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

5-(4-fluorophenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 82321979) has the molecular formula C13H9FN2O3S2 and a molecular weight of 324.36 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID82321979
Molecular FormulaC13H9FN2O3S2
Molecular Weight324.36 g/mol
Exact Mass324.00
IUPAC Name5-(4-fluorophenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1
InChIInChI=1S/C13H9FN2O3S2/c1-21(18,19)13-15-11(17)10-9(6-20-12(10)16-13)7-2-4-8(14)5-3-7/h2-6H,1H3,(H,15,16,17)
InChIKeyIJZITYKXOMSAKK-UHFFFAOYSA-N
XLogP2.19
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(4-fluorophenyl)-2-methylsulfonyl-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

ethyl 5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59298610
2-methylsulfonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82316490
2-amino-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 82055587
5-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889653
5-(4-fluorophenyl)-2-(piperidin-1-ium-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 9023008
5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 727600
5-(4-fluorophenyl)-2-(morpholin-4-ium-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 9023047
[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium
CID 8015405
6-methyl-5-(4-methylphenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82321987
2-methylsulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7576180
(3-fluorophenyl)methyl-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-methylazanium
CID 9023122
5-(4-fluorophenyl)-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42890314

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-fluorophenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 82321979) is 5-(4-fluorophenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-fluorophenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-fluorophenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one is CS(=O)(=O)c1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1.
What is the InChIKey of 5-(4-fluorophenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is IJZITYKXOMSAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O3S2/c1-21(18,19)13-15-11(17)10-9(6-20-12(10)16-13)7-2-4-8(14)5-3-7/h2-6H,1H3,(H,15,16,17).
What are the key properties of 5-(4-fluorophenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one?
5-(4-fluorophenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 324.36 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 82321979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).