2-thieno[2,3-d]pyrimidin-4-yloxybenzaldehyde

C13H8N2O2S — CID 4841673

IUPAC2-thieno[2,3-d]pyrimidin-4-yloxybenzaldehyde
SMILESO=Cc1ccccc1Oc1ncnc2sccc12
InChIInChI=1S/C13H8N2O2S/c16-7-9-3-1-2-4-11(9)17-12-10-5-6-18-13(10)15-8-14-12/h1-8H
InChIKeyXJTPTCKPTLFUAR-UHFFFAOYSA-N
MW256.29 g/mol
LogP3.30
Rot. Bonds3

About 2-thieno[2,3-d]pyrimidin-4-yloxybenzaldehyde

2-thieno[2,3-d]pyrimidin-4-yloxybenzaldehyde (PubChem CID 4841673) has the molecular formula C13H8N2O2S and a molecular weight of 256.29 g/mol. Its IUPAC name is 2-thieno[2,3-d]pyrimidin-4-yloxybenzaldehyde.

Molecular Properties

Compound Name2-thieno[2,3-d]pyrimidin-4-yloxybenzaldehyde
PubChem CID4841673
Molecular FormulaC13H8N2O2S
Molecular Weight256.29 g/mol
Exact Mass256.03
IUPAC Name2-thieno[2,3-d]pyrimidin-4-yloxybenzaldehyde
SMILESO=Cc1ccccc1Oc1ncnc2sccc12
InChIInChI=1S/C13H8N2O2S/c16-7-9-3-1-2-4-11(9)17-12-10-5-6-18-13(10)15-8-14-12/h1-8H
InChIKeyXJTPTCKPTLFUAR-UHFFFAOYSA-N
XLogP3.30
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-thieno[2,3-d]pyrimidin-4-yloxybenzaldehyde?
The IUPAC name of 2-thieno[2,3-d]pyrimidin-4-yloxybenzaldehyde (CID 4841673) is 2-thieno[2,3-d]pyrimidin-4-yloxybenzaldehyde.
What is the SMILES notation for 2-thieno[2,3-d]pyrimidin-4-yloxybenzaldehyde?
The canonical SMILES for 2-thieno[2,3-d]pyrimidin-4-yloxybenzaldehyde is O=Cc1ccccc1Oc1ncnc2sccc12.
What is the InChIKey of 2-thieno[2,3-d]pyrimidin-4-yloxybenzaldehyde?
The InChIKey is XJTPTCKPTLFUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O2S/c16-7-9-3-1-2-4-11(9)17-12-10-5-6-18-13(10)15-8-14-12/h1-8H.
What are the key properties of 2-thieno[2,3-d]pyrimidin-4-yloxybenzaldehyde?
2-thieno[2,3-d]pyrimidin-4-yloxybenzaldehyde has a molecular weight of 256.29 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thieno[2,3-d]pyrimidin-4-yloxybenzaldehyde is sourced from PubChem (CID 4841673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).