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

C17H19N3O6S2 — CID 40794851

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

ethyl 5-methyl-4-oxo-2-[(1R)-1-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 40794851) has the molecular formula C17H19N3O6S2 and a molecular weight of 425.49 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxo-2-[(1R)-1-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-methyl-4-oxo-2-[(1R)-1-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 40794851
• Molecular Formula: C17H19N3O6S2
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.07
• IUPAC Name: ethyl 5-methyl-4-oxo-2-[(1R)-1-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2nc([C@@H](C)OC(=O)CN3CCSC3=O)[nH]c(=O)c2c1C
• InChI: InChI=1S/C17H19N3O6S2/c1-4-25-16(23)12-8(2)11-14(22)18-13(19-15(11)28-12)9(3)26-10(21)7-20-5-6-27-17(20)24/h9H,4-7H2,1-3H3,(H,18,19,22)/t9-/m1/s1
• InChIKey: UGAKFSRGXCEPSL-SECBINFHSA-N
• XLogP: 2.24
• TPSA: 118.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 5-methyl-4-oxo-2-[(1R)-1-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 40794851) is ethyl 5-methyl-4-oxo-2-[(1R)-1-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-methyl-4-oxo-2-[(1R)-1-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc([C@@H](C)OC(=O)CN3CCSC3=O)[nH]c(=O)c2c1C.

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

The InChIKey is UGAKFSRGXCEPSL-SECBINFHSA-N. The full InChI is InChI=1S/C17H19N3O6S2/c1-4-25-16(23)12-8(2)11-14(22)18-13(19-15(11)28-12)9(3)26-10(21)7-20-5-6-27-17(20)24/h9H,4-7H2,1-3H3,(H,18,19,22)/t9-/m1/s1.

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

ethyl 5-methyl-4-oxo-2-[(1R)-1-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-methyl-4-oxo-2-[(1R)-1-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 40794851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).