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

C20H20N2O5S — CID 7247426

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

ethyl 5-methyl-2-[(1R)-1-(2-methylbenzoyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 7247426) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is ethyl 5-methyl-2-[(1R)-1-(2-methylbenzoyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-methyl-2-[(1R)-1-(2-methylbenzoyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 7247426
• Molecular Formula: C20H20N2O5S
• Molecular Weight: 400.46 g/mol
• Exact Mass: 400.11
• IUPAC Name: ethyl 5-methyl-2-[(1R)-1-(2-methylbenzoyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2nc([C@@H](C)OC(=O)c3ccccc3C)[nH]c(=O)c2c1C
• InChI: InChI=1S/C20H20N2O5S/c1-5-26-20(25)15-11(3)14-17(23)21-16(22-18(14)28-15)12(4)27-19(24)13-9-7-6-8-10(13)2/h6-9,12H,5H2,1-4H3,(H,21,22,23)/t12-/m1/s1
• InChIKey: MFGHBYAMEPHJOR-GFCCVEGCSA-N
• XLogP: 3.70
• TPSA: 98.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.46
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 5-methyl-2-[(1R)-1-(2-methylbenzoyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 7247426) is ethyl 5-methyl-2-[(1R)-1-(2-methylbenzoyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-methyl-2-[(1R)-1-(2-methylbenzoyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc([C@@H](C)OC(=O)c3ccccc3C)[nH]c(=O)c2c1C.

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

The InChIKey is MFGHBYAMEPHJOR-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-5-26-20(25)15-11(3)14-17(23)21-16(22-18(14)28-15)12(4)27-19(24)13-9-7-6-8-10(13)2/h6-9,12H,5H2,1-4H3,(H,21,22,23)/t12-/m1/s1.

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

ethyl 5-methyl-2-[(1R)-1-(2-methylbenzoyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-methyl-2-[(1R)-1-(2-methylbenzoyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 7247426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).