2-methylsulfonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid

C8H6N2O5S2 — CID 82316490

IUPAC2-methylsulfonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid
SMILESCS(=O)(=O)c1nc2scc(C(=O)O)c2c(=O)[nH]1
InChIInChI=1S/C8H6N2O5S2/c1-17(14,15)8-9-5(11)4-3(7(12)13)2-16-6(4)10-8/h2H,1H3,(H,12,13)(H,9,10,11)
InChIKeyCUZZECZPQMWKJG-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.09
Rot. Bonds2

About 2-methylsulfonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid

2-methylsulfonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 82316490) has the molecular formula C8H6N2O5S2 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-methylsulfonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID82316490
Molecular FormulaC8H6N2O5S2
Molecular Weight274.28 g/mol
Exact Mass273.97
IUPAC Name2-methylsulfonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid
SMILESCS(=O)(=O)c1nc2scc(C(=O)O)c2c(=O)[nH]1
InChIInChI=1S/C8H6N2O5S2/c1-17(14,15)8-9-5(11)4-3(7(12)13)2-16-6(4)10-8/h2H,1H3,(H,12,13)(H,9,10,11)
InChIKeyCUZZECZPQMWKJG-UHFFFAOYSA-N
XLogP0.09
TPSA117.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethoxycarbonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid
CID 59652388
5-(4-fluorophenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82321979
6-methyl-5-(4-methylphenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82321987
3-(2-carboxyethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058839
ethyl 2-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylate
CID 82338161
3-(carboxymethyl)-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058888
3-methyl-2-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058901
2-methylsulfonyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 95528669
2-(methylsulfonylmethyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 62473467
2-ethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058874
ethyl 4-oxo-2-(propan-2-yloxymethyl)-3H-thieno[2,3-d]pyrimidine-5-carboxylate
CID 154766717
3-butyl-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058891

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-methylsulfonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid (CID 82316490) is 2-methylsulfonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-methylsulfonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-methylsulfonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid is CS(=O)(=O)c1nc2scc(C(=O)O)c2c(=O)[nH]1.
What is the InChIKey of 2-methylsulfonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is CUZZECZPQMWKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O5S2/c1-17(14,15)8-9-5(11)4-3(7(12)13)2-16-6(4)10-8/h2H,1H3,(H,12,13)(H,9,10,11).
What are the key properties of 2-methylsulfonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid?
2-methylsulfonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 82316490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).