4-[4-[3-(trifluoromethyl)anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde

C20H12F3N3OS — CID 89438897

IUPAC4-[4-[3-(trifluoromethyl)anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde
SMILESO=Cc1ccc(-c2cc3ncnc(Nc4cccc(C(F)(F)F)c4)c3s2)cc1
InChIInChI=1S/C20H12F3N3OS/c21-20(22,23)14-2-1-3-15(8-14)26-19-18-16(24-11-25-19)9-17(28-18)13-6-4-12(10-27)5-7-13/h1-11H,(H,24,25,26)
InChIKeyDONSSUWMCRFLFP-UHFFFAOYSA-N
MW399.40 g/mol
LogP5.93
Rot. Bonds4

About 4-[4-[3-(trifluoromethyl)anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde

4-[4-[3-(trifluoromethyl)anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde (PubChem CID 89438897) has the molecular formula C20H12F3N3OS and a molecular weight of 399.40 g/mol. Its IUPAC name is 4-[4-[3-(trifluoromethyl)anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde.

Molecular Properties

Compound Name4-[4-[3-(trifluoromethyl)anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde
PubChem CID89438897
Molecular FormulaC20H12F3N3OS
Molecular Weight399.40 g/mol
Exact Mass399.07
IUPAC Name4-[4-[3-(trifluoromethyl)anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde
SMILESO=Cc1ccc(-c2cc3ncnc(Nc4cccc(C(F)(F)F)c4)c3s2)cc1
InChIInChI=1S/C20H12F3N3OS/c21-20(22,23)14-2-1-3-15(8-14)26-19-18-16(24-11-25-19)9-17(28-18)13-6-4-12(10-27)5-7-13/h1-11H,(H,24,25,26)
InChIKeyDONSSUWMCRFLFP-UHFFFAOYSA-N
XLogP5.93
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.40
LogP ≤ 55.93
H-Bond Donors ≤ 51
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-[4-[3-(trifluoromethyl)anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde?
The IUPAC name of 4-[4-[3-(trifluoromethyl)anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde (CID 89438897) is 4-[4-[3-(trifluoromethyl)anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde.
What is the SMILES notation for 4-[4-[3-(trifluoromethyl)anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde?
The canonical SMILES for 4-[4-[3-(trifluoromethyl)anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde is O=Cc1ccc(-c2cc3ncnc(Nc4cccc(C(F)(F)F)c4)c3s2)cc1.
What is the InChIKey of 4-[4-[3-(trifluoromethyl)anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde?
The InChIKey is DONSSUWMCRFLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3OS/c21-20(22,23)14-2-1-3-15(8-14)26-19-18-16(24-11-25-19)9-17(28-18)13-6-4-12(10-27)5-7-13/h1-11H,(H,24,25,26).
What are the key properties of 4-[4-[3-(trifluoromethyl)anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde?
4-[4-[3-(trifluoromethyl)anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde has a molecular weight of 399.40 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(trifluoromethyl)anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde is sourced from PubChem (CID 89438897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).