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

C20H13F2N3OS — CID 89438896

IUPAC4-[4-[3-(difluoromethyl)anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde
SMILESO=Cc1ccc(-c2cc3ncnc(Nc4cccc(C(F)F)c4)c3s2)cc1
InChIInChI=1S/C20H13F2N3OS/c21-19(22)14-2-1-3-15(8-14)25-20-18-16(23-11-24-20)9-17(27-18)13-6-4-12(10-26)5-7-13/h1-11,19H,(H,23,24,25)
InChIKeyIXXAANRWUHGQMF-UHFFFAOYSA-N
MW381.41 g/mol
LogP5.85
Rot. Bonds5

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

4-[4-[3-(difluoromethyl)anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde (PubChem CID 89438896) has the molecular formula C20H13F2N3OS and a molecular weight of 381.41 g/mol. Its IUPAC name is 4-[4-[3-(difluoromethyl)anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde.

Molecular Properties

Compound Name4-[4-[3-(difluoromethyl)anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde
PubChem CID89438896
Molecular FormulaC20H13F2N3OS
Molecular Weight381.41 g/mol
Exact Mass381.07
IUPAC Name4-[4-[3-(difluoromethyl)anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde
SMILESO=Cc1ccc(-c2cc3ncnc(Nc4cccc(C(F)F)c4)c3s2)cc1
InChIInChI=1S/C20H13F2N3OS/c21-19(22)14-2-1-3-15(8-14)25-20-18-16(23-11-24-20)9-17(27-18)13-6-4-12(10-26)5-7-13/h1-11,19H,(H,23,24,25)
InChIKeyIXXAANRWUHGQMF-UHFFFAOYSA-N
XLogP5.85
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.41
LogP ≤ 55.85
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-(difluoromethyl)anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde?
The IUPAC name of 4-[4-[3-(difluoromethyl)anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde (CID 89438896) is 4-[4-[3-(difluoromethyl)anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde.
What is the SMILES notation for 4-[4-[3-(difluoromethyl)anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde?
The canonical SMILES for 4-[4-[3-(difluoromethyl)anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde is O=Cc1ccc(-c2cc3ncnc(Nc4cccc(C(F)F)c4)c3s2)cc1.
What is the InChIKey of 4-[4-[3-(difluoromethyl)anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde?
The InChIKey is IXXAANRWUHGQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3OS/c21-19(22)14-2-1-3-15(8-14)25-20-18-16(23-11-24-20)9-17(27-18)13-6-4-12(10-26)5-7-13/h1-11,19H,(H,23,24,25).
What are the key properties of 4-[4-[3-(difluoromethyl)anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde?
4-[4-[3-(difluoromethyl)anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde has a molecular weight of 381.41 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(difluoromethyl)anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde is sourced from PubChem (CID 89438896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).