1-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbaldehyde

C13H13N5O2S — CID 118280387

IUPAC1-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbaldehyde
SMILESCCc1cc2c(=O)n(CCn3cc(C=O)nn3)cnc2s1
InChIInChI=1S/C13H13N5O2S/c1-2-10-5-11-12(21-10)14-8-17(13(11)20)3-4-18-6-9(7-19)15-16-18/h5-8H,2-4H2,1H3
InChIKeySGEYDKFJCRYYRF-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.12
Rot. Bonds5

About 1-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbaldehyde

1-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbaldehyde (PubChem CID 118280387) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is 1-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbaldehyde
PubChem CID118280387
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Name1-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbaldehyde
SMILESCCc1cc2c(=O)n(CCn3cc(C=O)nn3)cnc2s1
InChIInChI=1S/C13H13N5O2S/c1-2-10-5-11-12(21-10)14-8-17(13(11)20)3-4-18-6-9(7-19)15-16-18/h5-8H,2-4H2,1H3
InChIKeySGEYDKFJCRYYRF-UHFFFAOYSA-N
XLogP1.12
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbaldehyde (CID 118280387) is 1-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbaldehyde is CCc1cc2c(=O)n(CCn3cc(C=O)nn3)cnc2s1.
What is the InChIKey of 1-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbaldehyde?
The InChIKey is SGEYDKFJCRYYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-2-10-5-11-12(21-10)14-8-17(13(11)20)3-4-18-6-9(7-19)15-16-18/h5-8H,2-4H2,1H3.
What are the key properties of 1-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbaldehyde?
1-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbaldehyde has a molecular weight of 303.35 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbaldehyde is sourced from PubChem (CID 118280387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).