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

C30H24N2O5S — CID 20999160

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

2-phenoxyethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 20999160) has the molecular formula C30H24N2O5S and a molecular weight of 524.60 g/mol. Its IUPAC name is 2-phenoxyethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-phenoxyethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 20999160
• Molecular Formula: C30H24N2O5S
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.14
• IUPAC Name: 2-phenoxyethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: Cc1c(C(=O)OCCOc2ccccc2)sc2ncn(CC(=O)c3ccc(-c4ccccc4)cc3)c(=O)c12
• InChI: InChI=1S/C30H24N2O5S/c1-20-26-28(38-27(20)30(35)37-17-16-36-24-10-6-3-7-11-24)31-19-32(29(26)34)18-25(33)23-14-12-22(13-15-23)21-8-4-2-5-9-21/h2-15,19H,16-18H2,1H3
• InChIKey: YSVSCIZQJUDSSK-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 87.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-phenoxyethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 20999160) is 2-phenoxyethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-phenoxyethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OCCOc2ccccc2)sc2ncn(CC(=O)c3ccc(-c4ccccc4)cc3)c(=O)c12.

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

The InChIKey is YSVSCIZQJUDSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O5S/c1-20-26-28(38-27(20)30(35)37-17-16-36-24-10-6-3-7-11-24)31-19-32(29(26)34)18-25(33)23-14-12-22(13-15-23)21-8-4-2-5-9-21/h2-15,19H,16-18H2,1H3.

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

2-phenoxyethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 524.60 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxyethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 20999160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).