5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbaldehyde

C11H8N4O2S — CID 145286841

IUPAC5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbaldehyde
SMILESCc1c(C=O)cnn1-c1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C11H8N4O2S/c1-6-7(5-16)4-12-15(6)11-13-9(17)8-2-3-18-10(8)14-11/h2-5H,1H3,(H,13,14,17)
InChIKeyCKJFFAKITMARCV-UHFFFAOYSA-N
MW260.28 g/mol
LogP1.29
Rot. Bonds2

About 5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbaldehyde

5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbaldehyde (PubChem CID 145286841) has the molecular formula C11H8N4O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbaldehyde
PubChem CID145286841
Molecular FormulaC11H8N4O2S
Molecular Weight260.28 g/mol
Exact Mass260.04
IUPAC Name5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbaldehyde
SMILESCc1c(C=O)cnn1-c1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C11H8N4O2S/c1-6-7(5-16)4-12-15(6)11-13-9(17)8-2-3-18-10(8)14-11/h2-5H,1H3,(H,13,14,17)
InChIKeyCKJFFAKITMARCV-UHFFFAOYSA-N
XLogP1.29
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 126750491
5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylic acid
CID 126750611
4-ethyl-1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile
CID 126750622
2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 126750754
2-[4-(4-cyclopropylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 126750846
3-methyl-3-azabicyclo[3.1.0]hexan-1-ol;5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbaldehyde
CID 145286840
N-(1-methylpyrazol-3-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 29516604
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 30187271
N-(2,5-dimethylpyrazol-3-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 47025764
N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]thiophene-3-carboxamide
CID 75119422
3-[(1,5-dimethylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 106036379
3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 112671252

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbaldehyde (CID 145286841) is 5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbaldehyde is Cc1c(C=O)cnn1-c1nc2sccc2c(=O)[nH]1.
What is the InChIKey of 5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbaldehyde?
The InChIKey is CKJFFAKITMARCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2S/c1-6-7(5-16)4-12-15(6)11-13-9(17)8-2-3-18-10(8)14-11/h2-5H,1H3,(H,13,14,17).
What are the key properties of 5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbaldehyde?
5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbaldehyde has a molecular weight of 260.28 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 145286841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).