5-(4-methylphenyl)-4-(4-phenylmethoxyphenoxy)thieno[2,3-d]pyrimidine

C26H20N2O2S — CID 2415818

IUPAC5-(4-methylphenyl)-4-(4-phenylmethoxyphenoxy)thieno[2,3-d]pyrimidine
SMILESCc1ccc(-c2csc3ncnc(Oc4ccc(OCc5ccccc5)cc4)c23)cc1
InChIInChI=1S/C26H20N2O2S/c1-18-7-9-20(10-8-18)23-16-31-26-24(23)25(27-17-28-26)30-22-13-11-21(12-14-22)29-15-19-5-3-2-4-6-19/h2-14,16-17H,15H2,1H3
InChIKeyWHWAWKNKUSIFSX-UHFFFAOYSA-N
MW424.53 g/mol
LogP7.04
Rot. Bonds6

About 5-(4-methylphenyl)-4-(4-phenylmethoxyphenoxy)thieno[2,3-d]pyrimidine

5-(4-methylphenyl)-4-(4-phenylmethoxyphenoxy)thieno[2,3-d]pyrimidine (PubChem CID 2415818) has the molecular formula C26H20N2O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 5-(4-methylphenyl)-4-(4-phenylmethoxyphenoxy)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-(4-methylphenyl)-4-(4-phenylmethoxyphenoxy)thieno[2,3-d]pyrimidine
PubChem CID2415818
Molecular FormulaC26H20N2O2S
Molecular Weight424.53 g/mol
Exact Mass424.12
IUPAC Name5-(4-methylphenyl)-4-(4-phenylmethoxyphenoxy)thieno[2,3-d]pyrimidine
SMILESCc1ccc(-c2csc3ncnc(Oc4ccc(OCc5ccccc5)cc4)c23)cc1
InChIInChI=1S/C26H20N2O2S/c1-18-7-9-20(10-8-18)23-16-31-26-24(23)25(27-17-28-26)30-22-13-11-21(12-14-22)29-15-19-5-3-2-4-6-19/h2-14,16-17H,15H2,1H3
InChIKeyWHWAWKNKUSIFSX-UHFFFAOYSA-N
XLogP7.04
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-4-(4-phenylmethoxyphenoxy)thieno[2,3-d]pyrimidine?
The IUPAC name of 5-(4-methylphenyl)-4-(4-phenylmethoxyphenoxy)thieno[2,3-d]pyrimidine (CID 2415818) is 5-(4-methylphenyl)-4-(4-phenylmethoxyphenoxy)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5-(4-methylphenyl)-4-(4-phenylmethoxyphenoxy)thieno[2,3-d]pyrimidine?
The canonical SMILES for 5-(4-methylphenyl)-4-(4-phenylmethoxyphenoxy)thieno[2,3-d]pyrimidine is Cc1ccc(-c2csc3ncnc(Oc4ccc(OCc5ccccc5)cc4)c23)cc1.
What is the InChIKey of 5-(4-methylphenyl)-4-(4-phenylmethoxyphenoxy)thieno[2,3-d]pyrimidine?
The InChIKey is WHWAWKNKUSIFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O2S/c1-18-7-9-20(10-8-18)23-16-31-26-24(23)25(27-17-28-26)30-22-13-11-21(12-14-22)29-15-19-5-3-2-4-6-19/h2-14,16-17H,15H2,1H3.
What are the key properties of 5-(4-methylphenyl)-4-(4-phenylmethoxyphenoxy)thieno[2,3-d]pyrimidine?
5-(4-methylphenyl)-4-(4-phenylmethoxyphenoxy)thieno[2,3-d]pyrimidine has a molecular weight of 424.53 g/mol, XLogP of 7.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-4-(4-phenylmethoxyphenoxy)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 2415818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).