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

C25H33N3O6S — CID 93195492

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

methyl 5-ethyl-2-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(3-methoxypropyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 93195492) has the molecular formula C25H33N3O6S and a molecular weight of 503.62 g/mol. Its IUPAC name is methyl 5-ethyl-2-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(3-methoxypropyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 5-ethyl-2-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(3-methoxypropyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 93195492
• Molecular Formula: C25H33N3O6S
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.21
• IUPAC Name: methyl 5-ethyl-2-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(3-methoxypropyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCc1c(C(=O)OC)sc2nc(CN(CCCOC)C[C@@H](O)COCc3ccccc3)[nH]c(=O)c12
• InChI: InChI=1S/C25H33N3O6S/c1-4-19-21-23(30)26-20(27-24(21)35-22(19)25(31)33-3)14-28(11-8-12-32-2)13-18(29)16-34-15-17-9-6-5-7-10-17/h5-7,9-10,18,29H,4,8,11-16H2,1-3H3,(H,26,27,30)/t18-/m1/s1
• InChIKey: ZDRLGGXVYYYOHB-GOSISDBHSA-N
• XLogP: 2.75
• TPSA: 113.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	2.75
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 methyl 5-ethyl-2-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(3-methoxypropyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of methyl 5-ethyl-2-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(3-methoxypropyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 93195492) is methyl 5-ethyl-2-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(3-methoxypropyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 5-ethyl-2-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(3-methoxypropyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCc1c(C(=O)OC)sc2nc(CN(CCCOC)C[C@@H](O)COCc3ccccc3)[nH]c(=O)c12.

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

The InChIKey is ZDRLGGXVYYYOHB-GOSISDBHSA-N. The full InChI is InChI=1S/C25H33N3O6S/c1-4-19-21-23(30)26-20(27-24(21)35-22(19)25(31)33-3)14-28(11-8-12-32-2)13-18(29)16-34-15-17-9-6-5-7-10-17/h5-7,9-10,18,29H,4,8,11-16H2,1-3H3,(H,26,27,30)/t18-/m1/s1.

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

methyl 5-ethyl-2-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(3-methoxypropyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 503.62 g/mol, XLogP of 2.75, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-ethyl-2-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(3-methoxypropyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 93195492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).