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

C27H21N3O3S — CID 89438870

IUPAC3-[4-[3-[(4-methoxyphenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde
SMILESCOc1ccc(COc2cccc(Nc3ncnc4cc(-c5cccc(C=O)c5)sc34)c2)cc1
InChIInChI=1S/C27H21N3O3S/c1-32-22-10-8-18(9-11-22)16-33-23-7-3-6-21(13-23)30-27-26-24(28-17-29-27)14-25(34-26)20-5-2-4-19(12-20)15-31/h2-15,17H,16H2,1H3,(H,28,29,30)
InChIKeyVDWACLQODIHLIH-UHFFFAOYSA-N
MW467.55 g/mol
LogP6.50
Rot. Bonds8

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

3-[4-[3-[(4-methoxyphenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde (PubChem CID 89438870) has the molecular formula C27H21N3O3S and a molecular weight of 467.55 g/mol. Its IUPAC name is 3-[4-[3-[(4-methoxyphenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde.

Molecular Properties

Compound Name3-[4-[3-[(4-methoxyphenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde
PubChem CID89438870
Molecular FormulaC27H21N3O3S
Molecular Weight467.55 g/mol
Exact Mass467.13
IUPAC Name3-[4-[3-[(4-methoxyphenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde
SMILESCOc1ccc(COc2cccc(Nc3ncnc4cc(-c5cccc(C=O)c5)sc34)c2)cc1
InChIInChI=1S/C27H21N3O3S/c1-32-22-10-8-18(9-11-22)16-33-23-7-3-6-21(13-23)30-27-26-24(28-17-29-27)14-25(34-26)20-5-2-4-19(12-20)15-31/h2-15,17H,16H2,1H3,(H,28,29,30)
InChIKeyVDWACLQODIHLIH-UHFFFAOYSA-N
XLogP6.50
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.55
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(4-methoxyphenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde?
The IUPAC name of 3-[4-[3-[(4-methoxyphenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde (CID 89438870) is 3-[4-[3-[(4-methoxyphenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde.
What is the SMILES notation for 3-[4-[3-[(4-methoxyphenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde?
The canonical SMILES for 3-[4-[3-[(4-methoxyphenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde is COc1ccc(COc2cccc(Nc3ncnc4cc(-c5cccc(C=O)c5)sc34)c2)cc1.
What is the InChIKey of 3-[4-[3-[(4-methoxyphenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde?
The InChIKey is VDWACLQODIHLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O3S/c1-32-22-10-8-18(9-11-22)16-33-23-7-3-6-21(13-23)30-27-26-24(28-17-29-27)14-25(34-26)20-5-2-4-19(12-20)15-31/h2-15,17H,16H2,1H3,(H,28,29,30).
What are the key properties of 3-[4-[3-[(4-methoxyphenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde?
3-[4-[3-[(4-methoxyphenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde has a molecular weight of 467.55 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[(4-methoxyphenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde is sourced from PubChem (CID 89438870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).