potassium 5-methyl-4-oxo-2-(2-oxooxolan-3-yl)sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

C12H10KN2O5S2+ — CID 126456610

IUPACpotassium 5-methyl-4-oxo-2-(2-oxooxolan-3-yl)sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(SC3CCOC3=O)[nH]c(=O)c12.[K+]
InChIInChI=1S/C12H10N2O5S2.K/c1-4-6-8(15)13-12(20-5-2-3-19-11(5)18)14-9(6)21-7(4)10(16)17;/h5H,2-3H2,1H3,(H,16,17)(H,13,14,15);/q;+1
InChIKeyOBTDXSKNSBWHFI-UHFFFAOYSA-N
MW365.45 g/mol
LogP-1.60
Rot. Bonds3

About potassium 5-methyl-4-oxo-2-(2-oxooxolan-3-yl)sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

potassium 5-methyl-4-oxo-2-(2-oxooxolan-3-yl)sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 126456610) has the molecular formula C12H10KN2O5S2+ and a molecular weight of 365.45 g/mol. Its IUPAC name is potassium 5-methyl-4-oxo-2-(2-oxooxolan-3-yl)sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Namepotassium 5-methyl-4-oxo-2-(2-oxooxolan-3-yl)sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID126456610
Molecular FormulaC12H10KN2O5S2+
Molecular Weight365.45 g/mol
Exact Mass364.97
IUPAC Namepotassium 5-methyl-4-oxo-2-(2-oxooxolan-3-yl)sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(SC3CCOC3=O)[nH]c(=O)c12.[K+]
InChIInChI=1S/C12H10N2O5S2.K/c1-4-6-8(15)13-12(20-5-2-3-19-11(5)18)14-9(6)21-7(4)10(16)17;/h5H,2-3H2,1H3,(H,16,17)(H,13,14,15);/q;+1
InChIKeyOBTDXSKNSBWHFI-UHFFFAOYSA-N
XLogP-1.60
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 5-1.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze potassium 5-methyl-4-oxo-2-(2-oxooxolan-3-yl)sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 784105
2-(3-ethoxy-3-oxopropyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 16637351
(3S)-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyloxolan-2-one
CID 6599806
(3R)-3-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]oxolan-2-one
CID 41289604
N-cyclopropyl-2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 39084641
2-(furan-3-ylmethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 68663373
3-[(6-carbamoyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-2,2-dimethylpropanoic acid
CID 28897932
5-methyl-4-oxo-2-propan-2-yl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28868088
N-cyclohexyl-N,2,5-trimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 23769614
5,6-dimethyl-3-(2-methylpropyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 7896281
2-(2-chlorophenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28868511
5-ethyl-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 82097101

Frequently Asked Questions

What is the IUPAC name of potassium 5-methyl-4-oxo-2-(2-oxooxolan-3-yl)sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of potassium 5-methyl-4-oxo-2-(2-oxooxolan-3-yl)sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 126456610) is potassium 5-methyl-4-oxo-2-(2-oxooxolan-3-yl)sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for potassium 5-methyl-4-oxo-2-(2-oxooxolan-3-yl)sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for potassium 5-methyl-4-oxo-2-(2-oxooxolan-3-yl)sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2nc(SC3CCOC3=O)[nH]c(=O)c12.[K+].
What is the InChIKey of potassium 5-methyl-4-oxo-2-(2-oxooxolan-3-yl)sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is OBTDXSKNSBWHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5S2.K/c1-4-6-8(15)13-12(20-5-2-3-19-11(5)18)14-9(6)21-7(4)10(16)17;/h5H,2-3H2,1H3,(H,16,17)(H,13,14,15);/q;+1.
What are the key properties of potassium 5-methyl-4-oxo-2-(2-oxooxolan-3-yl)sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
potassium 5-methyl-4-oxo-2-(2-oxooxolan-3-yl)sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 365.45 g/mol, XLogP of -1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5-methyl-4-oxo-2-(2-oxooxolan-3-yl)sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 126456610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).