diethyl 5-[[2-(6-ethoxycarbonyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C23H25N3O8S2 — CID 2792344

About diethyl 5-[[2-(6-ethoxycarbonyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-(6-ethoxycarbonyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 2792344) has the molecular formula C23H25N3O8S2 and a molecular weight of 535.60 g/mol. Its IUPAC name is diethyl 5-[[2-(6-ethoxycarbonyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[2-(6-ethoxycarbonyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 2792344
• Molecular Formula: C23H25N3O8S2
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.11
• IUPAC Name: diethyl 5-[[2-(6-ethoxycarbonyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)Cn2cnc3sc(C(=O)OCC)c(C)c3c2=O)c(C(=O)OCC)c1C
• InChI: InChI=1S/C23H25N3O8S2/c1-6-32-21(29)15-12(5)17(23(31)34-8-3)36-19(15)25-13(27)9-26-10-24-18-14(20(26)28)11(4)16(35-18)22(30)33-7-2/h10H,6-9H2,1-5H3,(H,25,27)
• InChIKey: CXKBBZJOJGUWOF-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 142.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-(6-ethoxycarbonyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of diethyl 5-[[2-(6-ethoxycarbonyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 2792344) is diethyl 5-[[2-(6-ethoxycarbonyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for diethyl 5-[[2-(6-ethoxycarbonyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for diethyl 5-[[2-(6-ethoxycarbonyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)Cn2cnc3sc(C(=O)OCC)c(C)c3c2=O)c(C(=O)OCC)c1C.

What is the InChIKey of diethyl 5-[[2-(6-ethoxycarbonyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is CXKBBZJOJGUWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O8S2/c1-6-32-21(29)15-12(5)17(23(31)34-8-3)36-19(15)25-13(27)9-26-10-24-18-14(20(26)28)11(4)16(35-18)22(30)33-7-2/h10H,6-9H2,1-5H3,(H,25,27).

What are the key properties of diethyl 5-[[2-(6-ethoxycarbonyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

diethyl 5-[[2-(6-ethoxycarbonyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 535.60 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[2-(6-ethoxycarbonyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 2792344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).