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

C15H14N2O3S2 — CID 82321987

IUPAC6-methyl-5-(4-methylphenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2c(C)sc3nc(S(C)(=O)=O)[nH]c(=O)c23)cc1
InChIInChI=1S/C15H14N2O3S2/c1-8-4-6-10(7-5-8)11-9(2)21-14-12(11)13(18)16-15(17-14)22(3,19)20/h4-7H,1-3H3,(H,16,17,18)
InChIKeySBPDTZLDHOOVGN-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.67
Rot. Bonds2

About 6-methyl-5-(4-methylphenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one

6-methyl-5-(4-methylphenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 82321987) has the molecular formula C15H14N2O3S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 6-methyl-5-(4-methylphenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-5-(4-methylphenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID82321987
Molecular FormulaC15H14N2O3S2
Molecular Weight334.42 g/mol
Exact Mass334.04
IUPAC Name6-methyl-5-(4-methylphenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2c(C)sc3nc(S(C)(=O)=O)[nH]c(=O)c23)cc1
InChIInChI=1S/C15H14N2O3S2/c1-8-4-6-10(7-5-8)11-9(2)21-14-12(11)13(18)16-15(17-14)22(3,19)20/h4-7H,1-3H3,(H,16,17,18)
InChIKeySBPDTZLDHOOVGN-UHFFFAOYSA-N
XLogP2.67
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(hydroxymethyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 167800748
2-(2,6-difluorophenyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889437
6-methyl-5-(4-methylphenyl)-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 43016277
6-methyl-5-(4-methylphenyl)-2-(thiophen-2-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 78838459
6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 1186407
2-[[bis(prop-2-enyl)amino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 78822202
5-(4-chloro-3-methylphenyl)-6-methyl-2-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888874
2-[(Z)-1-chloro-2-(4-hydroxyphenyl)ethenyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 135725651
2-[[ethyl(2-hydroxyethyl)amino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 31994407
5-(4-fluorophenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82321979
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7932967
2-(2,6-difluorophenyl)-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889421

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(4-methylphenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-5-(4-methylphenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 82321987) is 6-methyl-5-(4-methylphenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-5-(4-methylphenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-5-(4-methylphenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2c(C)sc3nc(S(C)(=O)=O)[nH]c(=O)c23)cc1.
What is the InChIKey of 6-methyl-5-(4-methylphenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is SBPDTZLDHOOVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S2/c1-8-4-6-10(7-5-8)11-9(2)21-14-12(11)13(18)16-15(17-14)22(3,19)20/h4-7H,1-3H3,(H,16,17,18).
What are the key properties of 6-methyl-5-(4-methylphenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one?
6-methyl-5-(4-methylphenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 334.42 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(4-methylphenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 82321987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).