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

C20H21Cl2N3O3S — CID 46801673

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

ethyl 2-[1-[(2,3-dichlorophenyl)methyl-methylamino]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 46801673) has the molecular formula C20H21Cl2N3O3S and a molecular weight of 454.38 g/mol. Its IUPAC name is ethyl 2-[1-[(2,3-dichlorophenyl)methyl-methylamino]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[1-[(2,3-dichlorophenyl)methyl-methylamino]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 46801673
• Molecular Formula: C20H21Cl2N3O3S
• Molecular Weight: 454.38 g/mol
• Exact Mass: 453.07
• IUPAC Name: ethyl 2-[1-[(2,3-dichlorophenyl)methyl-methylamino]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2nc(C(C)N(C)Cc3cccc(Cl)c3Cl)[nH]c(=O)c2c1C
• InChI: InChI=1S/C20H21Cl2N3O3S/c1-5-28-20(27)16-10(2)14-18(26)23-17(24-19(14)29-16)11(3)25(4)9-12-7-6-8-13(21)15(12)22/h6-8,11H,5,9H2,1-4H3,(H,23,24,26)
• InChIKey: MWLAPJPTLPIEEO-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 75.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.38
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[1-[(2,3-dichlorophenyl)methyl-methylamino]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 46801673) is ethyl 2-[1-[(2,3-dichlorophenyl)methyl-methylamino]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[1-[(2,3-dichlorophenyl)methyl-methylamino]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C(C)N(C)Cc3cccc(Cl)c3Cl)[nH]c(=O)c2c1C.

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

The InChIKey is MWLAPJPTLPIEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3S/c1-5-28-20(27)16-10(2)14-18(26)23-17(24-19(14)29-16)11(3)25(4)9-12-7-6-8-13(21)15(12)22/h6-8,11H,5,9H2,1-4H3,(H,23,24,26).

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

ethyl 2-[1-[(2,3-dichlorophenyl)methyl-methylamino]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 454.38 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[(2,3-dichlorophenyl)methyl-methylamino]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 46801673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).