2-methoxyethyl 3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C21H22ClN3O5S — CID 44639486

About 2-methoxyethyl 3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

2-methoxyethyl 3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 44639486) has the molecular formula C21H22ClN3O5S and a molecular weight of 463.94 g/mol. Its IUPAC name is 2-methoxyethyl 3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 44639486
• Molecular Formula: C21H22ClN3O5S
• Molecular Weight: 463.94 g/mol
• Exact Mass: 463.10
• IUPAC Name: 2-methoxyethyl 3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)c1sc2ncn(C(C)C(=O)Nc3cccc(Cl)c3C)c(=O)c2c1C
• InChI: InChI=1S/C21H22ClN3O5S/c1-11-14(22)6-5-7-15(11)24-18(26)13(3)25-10-23-19-16(20(25)27)12(2)17(31-19)21(28)30-9-8-29-4/h5-7,10,13H,8-9H2,1-4H3,(H,24,26)
• InChIKey: VTIPQOIHFYLHKI-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.94
LogP ≤ 5	3.73
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-methoxyethyl 3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl 3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 44639486) is 2-methoxyethyl 3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methoxyethyl 3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methoxyethyl 3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is COCCOC(=O)c1sc2ncn(C(C)C(=O)Nc3cccc(Cl)c3C)c(=O)c2c1C.

What is the InChIKey of 2-methoxyethyl 3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is VTIPQOIHFYLHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5S/c1-11-14(22)6-5-7-15(11)24-18(26)13(3)25-10-23-19-16(20(25)27)12(2)17(31-19)21(28)30-9-8-29-4/h5-7,10,13H,8-9H2,1-4H3,(H,24,26).

What are the key properties of 2-methoxyethyl 3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

2-methoxyethyl 3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 463.94 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 44639486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).