ethyl 4-[(2-ethoxy-2-oxoethyl)amino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C17H21N3O6S — CID 6615492

About ethyl 4-[(2-ethoxy-2-oxoethyl)amino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[(2-ethoxy-2-oxoethyl)amino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 6615492) has the molecular formula C17H21N3O6S and a molecular weight of 395.44 g/mol. Its IUPAC name is ethyl 4-[(2-ethoxy-2-oxoethyl)amino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(2-ethoxy-2-oxoethyl)amino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 6615492
• Molecular Formula: C17H21N3O6S
• Molecular Weight: 395.44 g/mol
• Exact Mass: 395.12
• IUPAC Name: ethyl 4-[(2-ethoxy-2-oxoethyl)amino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)CNc1nc(CC(=O)OC)nc2sc(C(=O)OCC)c(C)c12
• InChI: InChI=1S/C17H21N3O6S/c1-5-25-12(22)8-18-15-13-9(3)14(17(23)26-6-2)27-16(13)20-10(19-15)7-11(21)24-4/h5-8H2,1-4H3,(H,18,19,20)
• InChIKey: VVUSUCXKKUROFK-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 116.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.44
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-ethoxy-2-oxoethyl)amino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 4-[(2-ethoxy-2-oxoethyl)amino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 6615492) is ethyl 4-[(2-ethoxy-2-oxoethyl)amino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 4-[(2-ethoxy-2-oxoethyl)amino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 4-[(2-ethoxy-2-oxoethyl)amino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)CNc1nc(CC(=O)OC)nc2sc(C(=O)OCC)c(C)c12.

What is the InChIKey of ethyl 4-[(2-ethoxy-2-oxoethyl)amino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is VVUSUCXKKUROFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6S/c1-5-25-12(22)8-18-15-13-9(3)14(17(23)26-6-2)27-16(13)20-10(19-15)7-11(21)24-4/h5-8H2,1-4H3,(H,18,19,20).

What are the key properties of ethyl 4-[(2-ethoxy-2-oxoethyl)amino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?

ethyl 4-[(2-ethoxy-2-oxoethyl)amino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 395.44 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(2-ethoxy-2-oxoethyl)amino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 6615492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).