4-[4-[2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]propan-2-yl]phenoxy]-5,6-dimethylthieno[2,3-d]pyrimidine

C31H28N4O2S2 — CID 2238945

About 4-[4-[2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]propan-2-yl]phenoxy]-5,6-dimethylthieno[2,3-d]pyrimidine

4-[4-[2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]propan-2-yl]phenoxy]-5,6-dimethylthieno[2,3-d]pyrimidine (PubChem CID 2238945) has the molecular formula C31H28N4O2S2 and a molecular weight of 552.73 g/mol. Its IUPAC name is 4-[4-[2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]propan-2-yl]phenoxy]-5,6-dimethylthieno[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[4-[2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]propan-2-yl]phenoxy]-5,6-dimethylthieno[2,3-d]pyrimidine
• PubChem CID: 2238945
• Molecular Formula: C31H28N4O2S2
• Molecular Weight: 552.73 g/mol
• Exact Mass: 552.17
• IUPAC Name: 4-[4-[2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]propan-2-yl]phenoxy]-5,6-dimethylthieno[2,3-d]pyrimidine
• SMILES: Cc1sc2ncnc(Oc3ccc(C(C)(C)c4ccc(Oc5ncnc6sc(C)c(C)c56)cc4)cc3)c2c1C
• InChI: InChI=1S/C31H28N4O2S2/c1-17-19(3)38-29-25(17)27(32-15-34-29)36-23-11-7-21(8-12-23)31(5,6)22-9-13-24(14-10-22)37-28-26-18(2)20(4)39-30(26)35-16-33-28/h7-16H,1-6H3
• InChIKey: ZGGUZNFMWFNZPY-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 70.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.73
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]propan-2-yl]phenoxy]-5,6-dimethylthieno[2,3-d]pyrimidine?

The IUPAC name of 4-[4-[2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]propan-2-yl]phenoxy]-5,6-dimethylthieno[2,3-d]pyrimidine (CID 2238945) is 4-[4-[2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]propan-2-yl]phenoxy]-5,6-dimethylthieno[2,3-d]pyrimidine.

What is the SMILES notation for 4-[4-[2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]propan-2-yl]phenoxy]-5,6-dimethylthieno[2,3-d]pyrimidine?

The canonical SMILES for 4-[4-[2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]propan-2-yl]phenoxy]-5,6-dimethylthieno[2,3-d]pyrimidine is Cc1sc2ncnc(Oc3ccc(C(C)(C)c4ccc(Oc5ncnc6sc(C)c(C)c56)cc4)cc3)c2c1C.

What is the InChIKey of 4-[4-[2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]propan-2-yl]phenoxy]-5,6-dimethylthieno[2,3-d]pyrimidine?

The InChIKey is ZGGUZNFMWFNZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O2S2/c1-17-19(3)38-29-25(17)27(32-15-34-29)36-23-11-7-21(8-12-23)31(5,6)22-9-13-24(14-10-22)37-28-26-18(2)20(4)39-30(26)35-16-33-28/h7-16H,1-6H3.

What are the key properties of 4-[4-[2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]propan-2-yl]phenoxy]-5,6-dimethylthieno[2,3-d]pyrimidine?

4-[4-[2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]propan-2-yl]phenoxy]-5,6-dimethylthieno[2,3-d]pyrimidine has a molecular weight of 552.73 g/mol, XLogP of 8.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]propan-2-yl]phenoxy]-5,6-dimethylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 2238945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).