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

C20H20N2O6S — CID 7648070

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

ethyl 2-[(1S)-1-(3-methoxybenzoyl)oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 7648070) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is ethyl 2-[(1S)-1-(3-methoxybenzoyl)oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(1S)-1-(3-methoxybenzoyl)oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 7648070
• Molecular Formula: C20H20N2O6S
• Molecular Weight: 416.46 g/mol
• Exact Mass: 416.10
• IUPAC Name: ethyl 2-[(1S)-1-(3-methoxybenzoyl)oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2nc([C@H](C)OC(=O)c3cccc(OC)c3)[nH]c(=O)c2c1C
• InChI: InChI=1S/C20H20N2O6S/c1-5-27-20(25)15-10(2)14-17(23)21-16(22-18(14)29-15)11(3)28-19(24)12-7-6-8-13(9-12)26-4/h6-9,11H,5H2,1-4H3,(H,21,22,23)/t11-/m0/s1
• InChIKey: ATZDTGNGVHNKSA-NSHDSACASA-N
• XLogP: 3.40
• TPSA: 107.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.46
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(1S)-1-(3-methoxybenzoyl)oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 7648070) is ethyl 2-[(1S)-1-(3-methoxybenzoyl)oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(1S)-1-(3-methoxybenzoyl)oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc([C@H](C)OC(=O)c3cccc(OC)c3)[nH]c(=O)c2c1C.

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

The InChIKey is ATZDTGNGVHNKSA-NSHDSACASA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-5-27-20(25)15-10(2)14-17(23)21-16(22-18(14)29-15)11(3)28-19(24)12-7-6-8-13(9-12)26-4/h6-9,11H,5H2,1-4H3,(H,21,22,23)/t11-/m0/s1.

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

ethyl 2-[(1S)-1-(3-methoxybenzoyl)oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 416.46 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1S)-1-(3-methoxybenzoyl)oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 7648070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).