methyl 2-[3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate

C18H18N4O3S2 — CID 133355475

About methyl 2-[3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate

methyl 2-[3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate (PubChem CID 133355475) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is methyl 2-[3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
• PubChem CID: 133355475
• Molecular Formula: C18H18N4O3S2
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.08
• IUPAC Name: methyl 2-[3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
• SMILES: CCc1cc2c(NC3CCN(c4sccc4C(=O)OC)C3=O)ncnc2s1
• InChI: InChI=1S/C18H18N4O3S2/c1-3-10-8-12-14(19-9-20-15(12)27-10)21-13-4-6-22(16(13)23)17-11(5-7-26-17)18(24)25-2/h5,7-9,13H,3-4,6H2,1-2H3,(H,19,20,21)
• InChIKey: BKSWTWNNUFKYCZ-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.50
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate (CID 133355475) is methyl 2-[3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate is CCc1cc2c(NC3CCN(c4sccc4C(=O)OC)C3=O)ncnc2s1.

What is the InChIKey of methyl 2-[3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate?

The InChIKey is BKSWTWNNUFKYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c1-3-10-8-12-14(19-9-20-15(12)27-10)21-13-4-6-22(16(13)23)17-11(5-7-26-17)18(24)25-2/h5,7-9,13H,3-4,6H2,1-2H3,(H,19,20,21).

What are the key properties of methyl 2-[3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate?

methyl 2-[3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate has a molecular weight of 402.50 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate is sourced from PubChem (CID 133355475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).