2-phenylethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate

C30H25N3O5S — CID 44639500

About 2-phenylethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate

2-phenylethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 44639500) has the molecular formula C30H25N3O5S and a molecular weight of 539.61 g/mol. Its IUPAC name is 2-phenylethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-phenylethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 44639500
• Molecular Formula: C30H25N3O5S
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.15
• IUPAC Name: 2-phenylethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: Cc1c(C(=O)OCCc2ccccc2)sc2ncn(CC(=O)Nc3ccc(Oc4ccccc4)cc3)c(=O)c12
• InChI: InChI=1S/C30H25N3O5S/c1-20-26-28(39-27(20)30(36)37-17-16-21-8-4-2-5-9-21)31-19-33(29(26)35)18-25(34)32-22-12-14-24(15-13-22)38-23-10-6-3-7-11-23/h2-15,19H,16-18H2,1H3,(H,32,34)
• InChIKey: ZMUBWNLZHDLCEL-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of 2-phenylethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 44639500) is 2-phenylethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-phenylethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for 2-phenylethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OCCc2ccccc2)sc2ncn(CC(=O)Nc3ccc(Oc4ccccc4)cc3)c(=O)c12.

What is the InChIKey of 2-phenylethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is ZMUBWNLZHDLCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O5S/c1-20-26-28(39-27(20)30(36)37-17-16-21-8-4-2-5-9-21)31-19-33(29(26)35)18-25(34)32-22-12-14-24(15-13-22)38-23-10-6-3-7-11-23/h2-15,19H,16-18H2,1H3,(H,32,34).

What are the key properties of 2-phenylethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate?

2-phenylethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 539.61 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 44639500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).