2-methyl-4-(4-phenoxyphenoxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidine

C23H16N2O2S2 — CID 4849108

IUPAC2-methyl-4-(4-phenoxyphenoxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidine
SMILESCc1nc(Oc2ccc(Oc3ccccc3)cc2)c2c(-c3cccs3)csc2n1
InChIInChI=1S/C23H16N2O2S2/c1-15-24-22(21-19(14-29-23(21)25-15)20-8-5-13-28-20)27-18-11-9-17(10-12-18)26-16-6-3-2-4-7-16/h2-14H,1H3
InChIKeyADYOLFMOJWFHOA-UHFFFAOYSA-N
MW416.53 g/mol
LogP7.31
Rot. Bonds5

About 2-methyl-4-(4-phenoxyphenoxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidine

2-methyl-4-(4-phenoxyphenoxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidine (PubChem CID 4849108) has the molecular formula C23H16N2O2S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-methyl-4-(4-phenoxyphenoxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-methyl-4-(4-phenoxyphenoxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidine
PubChem CID4849108
Molecular FormulaC23H16N2O2S2
Molecular Weight416.53 g/mol
Exact Mass416.07
IUPAC Name2-methyl-4-(4-phenoxyphenoxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidine
SMILESCc1nc(Oc2ccc(Oc3ccccc3)cc2)c2c(-c3cccs3)csc2n1
InChIInChI=1S/C23H16N2O2S2/c1-15-24-22(21-19(14-29-23(21)25-15)20-8-5-13-28-20)27-18-11-9-17(10-12-18)26-16-6-3-2-4-7-16/h2-14H,1H3
InChIKeyADYOLFMOJWFHOA-UHFFFAOYSA-N
XLogP7.31
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-phenoxyphenoxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidine?
The IUPAC name of 2-methyl-4-(4-phenoxyphenoxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidine (CID 4849108) is 2-methyl-4-(4-phenoxyphenoxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 2-methyl-4-(4-phenoxyphenoxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidine?
The canonical SMILES for 2-methyl-4-(4-phenoxyphenoxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidine is Cc1nc(Oc2ccc(Oc3ccccc3)cc2)c2c(-c3cccs3)csc2n1.
What is the InChIKey of 2-methyl-4-(4-phenoxyphenoxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidine?
The InChIKey is ADYOLFMOJWFHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O2S2/c1-15-24-22(21-19(14-29-23(21)25-15)20-8-5-13-28-20)27-18-11-9-17(10-12-18)26-16-6-3-2-4-7-16/h2-14H,1H3.
What are the key properties of 2-methyl-4-(4-phenoxyphenoxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidine?
2-methyl-4-(4-phenoxyphenoxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidine has a molecular weight of 416.53 g/mol, XLogP of 7.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-phenoxyphenoxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 4849108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).