ethyl 2-[1-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C23H28N4O4S — CID 55351411

About ethyl 2-[1-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-[1-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 55351411) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is ethyl 2-[1-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[1-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 55351411
• Molecular Formula: C23H28N4O4S
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.18
• IUPAC Name: ethyl 2-[1-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2nc(C(C)N(C)CC(=O)Nc3cccc(C)c3C)[nH]c(=O)c2c1C
• InChI: InChI=1S/C23H28N4O4S/c1-7-31-23(30)19-14(4)18-21(29)25-20(26-22(18)32-19)15(5)27(6)11-17(28)24-16-10-8-9-12(2)13(16)3/h8-10,15H,7,11H2,1-6H3,(H,24,28)(H,25,26,29)
• InChIKey: HBLNEECYUIEIMR-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 104.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[1-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 55351411) is ethyl 2-[1-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 2-[1-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 2-[1-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C(C)N(C)CC(=O)Nc3cccc(C)c3C)[nH]c(=O)c2c1C.

What is the InChIKey of ethyl 2-[1-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is HBLNEECYUIEIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-7-31-23(30)19-14(4)18-21(29)25-20(26-22(18)32-19)15(5)27(6)11-17(28)24-16-10-8-9-12(2)13(16)3/h8-10,15H,7,11H2,1-6H3,(H,24,28)(H,25,26,29).

What are the key properties of ethyl 2-[1-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

ethyl 2-[1-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 456.57 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 55351411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).