4-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzaldehyde

C20H14N2O2S — CID 4737881

IUPAC4-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzaldehyde
SMILESCc1ccc(-c2csc3ncnc(Oc4ccc(C=O)cc4)c23)cc1
InChIInChI=1S/C20H14N2O2S/c1-13-2-6-15(7-3-13)17-11-25-20-18(17)19(21-12-22-20)24-16-8-4-14(10-23)5-9-16/h2-12H,1H3
InChIKeyXLAMFCYSLGZLHN-UHFFFAOYSA-N
MW346.41 g/mol
LogP5.27
Rot. Bonds4

About 4-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzaldehyde

4-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzaldehyde (PubChem CID 4737881) has the molecular formula C20H14N2O2S and a molecular weight of 346.41 g/mol. Its IUPAC name is 4-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzaldehyde.

Molecular Properties

Compound Name4-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzaldehyde
PubChem CID4737881
Molecular FormulaC20H14N2O2S
Molecular Weight346.41 g/mol
Exact Mass346.08
IUPAC Name4-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzaldehyde
SMILESCc1ccc(-c2csc3ncnc(Oc4ccc(C=O)cc4)c23)cc1
InChIInChI=1S/C20H14N2O2S/c1-13-2-6-15(7-3-13)17-11-25-20-18(17)19(21-12-22-20)24-16-8-4-14(10-23)5-9-16/h2-12H,1H3
InChIKeyXLAMFCYSLGZLHN-UHFFFAOYSA-N
XLogP5.27
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.41
LogP ≤ 55.27
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 4-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzaldehyde?
The IUPAC name of 4-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzaldehyde (CID 4737881) is 4-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzaldehyde.
What is the SMILES notation for 4-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzaldehyde?
The canonical SMILES for 4-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzaldehyde is Cc1ccc(-c2csc3ncnc(Oc4ccc(C=O)cc4)c23)cc1.
What is the InChIKey of 4-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzaldehyde?
The InChIKey is XLAMFCYSLGZLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O2S/c1-13-2-6-15(7-3-13)17-11-25-20-18(17)19(21-12-22-20)24-16-8-4-14(10-23)5-9-16/h2-12H,1H3.
What are the key properties of 4-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzaldehyde?
4-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzaldehyde has a molecular weight of 346.41 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzaldehyde is sourced from PubChem (CID 4737881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).