2-methoxyethyl 3-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C26H22ClN3O6S — CID 23409416

About 2-methoxyethyl 3-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

2-methoxyethyl 3-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 23409416) has the molecular formula C26H22ClN3O6S and a molecular weight of 540.00 g/mol. Its IUPAC name is 2-methoxyethyl 3-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 3-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 23409416
• Molecular Formula: C26H22ClN3O6S
• Molecular Weight: 540.00 g/mol
• Exact Mass: 539.09
• IUPAC Name: 2-methoxyethyl 3-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)c1sc2ncn(CC(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)c(=O)c2c1C
• InChI: InChI=1S/C26H22ClN3O6S/c1-15-21-24(37-23(15)26(34)36-11-10-35-2)28-14-30(25(21)33)13-20(31)29-19-9-8-17(27)12-18(19)22(32)16-6-4-3-5-7-16/h3-9,12,14H,10-11,13H2,1-2H3,(H,29,31)
• InChIKey: XIQZKSZWTFQMIF-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 116.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.00
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl 3-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 23409416) is 2-methoxyethyl 3-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl 3-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is COCCOC(=O)c1sc2ncn(CC(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)c(=O)c2c1C.

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

The InChIKey is XIQZKSZWTFQMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O6S/c1-15-21-24(37-23(15)26(34)36-11-10-35-2)28-14-30(25(21)33)13-20(31)29-19-9-8-17(27)12-18(19)22(32)16-6-4-3-5-7-16/h3-9,12,14H,10-11,13H2,1-2H3,(H,29,31).

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

2-methoxyethyl 3-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 540.00 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 3-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 23409416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).