ethyl 2-[[[(2R)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C20H31N3O6S — CID 93195455

About ethyl 2-[[[(2R)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-[[[(2R)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 93195455) has the molecular formula C20H31N3O6S and a molecular weight of 441.55 g/mol. Its IUPAC name is ethyl 2-[[[(2R)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[[(2R)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 93195455
• Molecular Formula: C20H31N3O6S
• Molecular Weight: 441.55 g/mol
• Exact Mass: 441.19
• IUPAC Name: ethyl 2-[[[(2R)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC[C@H](O)CN(CCCOC)Cc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1
• InChI: InChI=1S/C20H31N3O6S/c1-5-28-12-14(24)10-23(8-7-9-27-4)11-15-21-18(25)16-13(3)17(20(26)29-6-2)30-19(16)22-15/h14,24H,5-12H2,1-4H3,(H,21,22,25)/t14-/m1/s1
• InChIKey: FMLBKVRXFIVWFD-CQSZACIVSA-N
• XLogP: 1.71
• TPSA: 113.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.55
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(2R)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[[[(2R)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 93195455) is ethyl 2-[[[(2R)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 2-[[[(2R)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 2-[[[(2R)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC[C@H](O)CN(CCCOC)Cc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1.

What is the InChIKey of ethyl 2-[[[(2R)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is FMLBKVRXFIVWFD-CQSZACIVSA-N. The full InChI is InChI=1S/C20H31N3O6S/c1-5-28-12-14(24)10-23(8-7-9-27-4)11-15-21-18(25)16-13(3)17(20(26)29-6-2)30-19(16)22-15/h14,24H,5-12H2,1-4H3,(H,21,22,25)/t14-/m1/s1.

What are the key properties of ethyl 2-[[[(2R)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

ethyl 2-[[[(2R)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 441.55 g/mol, XLogP of 1.71, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[(2R)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 93195455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).