2-phenoxyethyl 3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C24H19Cl2N3O5S — CID 44640290

About 2-phenoxyethyl 3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

2-phenoxyethyl 3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 44640290) has the molecular formula C24H19Cl2N3O5S and a molecular weight of 532.41 g/mol. Its IUPAC name is 2-phenoxyethyl 3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-phenoxyethyl 3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 44640290
• Molecular Formula: C24H19Cl2N3O5S
• Molecular Weight: 532.41 g/mol
• Exact Mass: 531.04
• IUPAC Name: 2-phenoxyethyl 3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: Cc1c(C(=O)OCCOc2ccccc2)sc2ncn(CC(=O)Nc3ccc(Cl)cc3Cl)c(=O)c12
• InChI: InChI=1S/C24H19Cl2N3O5S/c1-14-20-22(35-21(14)24(32)34-10-9-33-16-5-3-2-4-6-16)27-13-29(23(20)31)12-19(30)28-18-8-7-15(25)11-17(18)26/h2-8,11,13H,9-10,12H2,1H3,(H,28,30)
• InChIKey: ONJKMVZZILFBNE-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.41
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
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 3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of 2-phenoxyethyl 3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 44640290) is 2-phenoxyethyl 3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-phenoxyethyl 3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for 2-phenoxyethyl 3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OCCOc2ccccc2)sc2ncn(CC(=O)Nc3ccc(Cl)cc3Cl)c(=O)c12.

What is the InChIKey of 2-phenoxyethyl 3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is ONJKMVZZILFBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O5S/c1-14-20-22(35-21(14)24(32)34-10-9-33-16-5-3-2-4-6-16)27-13-29(23(20)31)12-19(30)28-18-8-7-15(25)11-17(18)26/h2-8,11,13H,9-10,12H2,1H3,(H,28,30).

What are the key properties of 2-phenoxyethyl 3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

2-phenoxyethyl 3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 532.41 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxyethyl 3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 44640290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).