2-methylsulfonyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C13H10N2O3S2 — CID 95528669

IUPAC2-methylsulfonyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1nc2sc(-c3ccccc3)cc2c(=O)[nH]1
InChIInChI=1S/C13H10N2O3S2/c1-20(17,18)13-14-11(16)9-7-10(19-12(9)15-13)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,15,16)
InChIKeyYARRONYGTXPCLZ-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.06
Rot. Bonds2

About 2-methylsulfonyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-methylsulfonyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 95528669) has the molecular formula C13H10N2O3S2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-methylsulfonyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-methylsulfonyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID95528669
Molecular FormulaC13H10N2O3S2
Molecular Weight306.37 g/mol
Exact Mass306.01
IUPAC Name2-methylsulfonyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1nc2sc(-c3ccccc3)cc2c(=O)[nH]1
InChIInChI=1S/C13H10N2O3S2/c1-20(17,18)13-14-11(16)9-7-10(19-12(9)15-13)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,15,16)
InChIKeyYARRONYGTXPCLZ-UHFFFAOYSA-N
XLogP2.06
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-chloroethyl)-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82065003
2-(4-fluorophenyl)-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 53268728
2-(3-hydroxyphenyl)-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 53268657
6-phenyl-2-pyridin-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2099944
2-[(pentylamino)methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 39147152
propan-2-yl 2-(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)acetate
CID 2106367
2-[(3-chlorophenyl)methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888382
2-[[methyl-[(2R)-1-methylsulfanylbutan-2-yl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 97256597
2-[[ethyl(2-hydroxyethyl)amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 110881274
2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]ethanethioamide
CID 39158891
2-[[(1S,2R)-2-methylcyclohexyl]oxymethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 97314474
2-[[cyclopropyl(1-cyclopropylethyl)amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46444147

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-methylsulfonyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 95528669) is 2-methylsulfonyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-methylsulfonyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-methylsulfonyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is CS(=O)(=O)c1nc2sc(-c3ccccc3)cc2c(=O)[nH]1.
What is the InChIKey of 2-methylsulfonyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YARRONYGTXPCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S2/c1-20(17,18)13-14-11(16)9-7-10(19-12(9)15-13)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,15,16).
What are the key properties of 2-methylsulfonyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-methylsulfonyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 306.37 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 95528669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).