5-(4-bromophenyl)-6-ethyl-3-[2-(4-methoxyphenoxy)ethyl]thieno[2,3-d]pyrimidin-4-one

C23H21BrN2O3S — CID 23411459

About 5-(4-bromophenyl)-6-ethyl-3-[2-(4-methoxyphenoxy)ethyl]thieno[2,3-d]pyrimidin-4-one

5-(4-bromophenyl)-6-ethyl-3-[2-(4-methoxyphenoxy)ethyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 23411459) has the molecular formula C23H21BrN2O3S and a molecular weight of 485.40 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-ethyl-3-[2-(4-methoxyphenoxy)ethyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-6-ethyl-3-[2-(4-methoxyphenoxy)ethyl]thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 23411459
• Molecular Formula: C23H21BrN2O3S
• Molecular Weight: 485.40 g/mol
• Exact Mass: 484.05
• IUPAC Name: 5-(4-bromophenyl)-6-ethyl-3-[2-(4-methoxyphenoxy)ethyl]thieno[2,3-d]pyrimidin-4-one
• SMILES: CCc1sc2ncn(CCOc3ccc(OC)cc3)c(=O)c2c1-c1ccc(Br)cc1
• InChI: InChI=1S/C23H21BrN2O3S/c1-3-19-20(15-4-6-16(24)7-5-15)21-22(30-19)25-14-26(23(21)27)12-13-29-18-10-8-17(28-2)9-11-18/h4-11,14H,3,12-13H2,1-2H3
• InChIKey: JESGNQYZCUHEKV-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 53.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.40
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-6-ethyl-3-[2-(4-methoxyphenoxy)ethyl]thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 5-(4-bromophenyl)-6-ethyl-3-[2-(4-methoxyphenoxy)ethyl]thieno[2,3-d]pyrimidin-4-one (CID 23411459) is 5-(4-bromophenyl)-6-ethyl-3-[2-(4-methoxyphenoxy)ethyl]thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-(4-bromophenyl)-6-ethyl-3-[2-(4-methoxyphenoxy)ethyl]thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5-(4-bromophenyl)-6-ethyl-3-[2-(4-methoxyphenoxy)ethyl]thieno[2,3-d]pyrimidin-4-one is CCc1sc2ncn(CCOc3ccc(OC)cc3)c(=O)c2c1-c1ccc(Br)cc1.

What is the InChIKey of 5-(4-bromophenyl)-6-ethyl-3-[2-(4-methoxyphenoxy)ethyl]thieno[2,3-d]pyrimidin-4-one?

The InChIKey is JESGNQYZCUHEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O3S/c1-3-19-20(15-4-6-16(24)7-5-15)21-22(30-19)25-14-26(23(21)27)12-13-29-18-10-8-17(28-2)9-11-18/h4-11,14H,3,12-13H2,1-2H3.

What are the key properties of 5-(4-bromophenyl)-6-ethyl-3-[2-(4-methoxyphenoxy)ethyl]thieno[2,3-d]pyrimidin-4-one?

5-(4-bromophenyl)-6-ethyl-3-[2-(4-methoxyphenoxy)ethyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 485.40 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-6-ethyl-3-[2-(4-methoxyphenoxy)ethyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 23411459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).