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

C20H27N3O6S — CID 93195718

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

ethyl 2-[[[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]-(2-methoxyethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 93195718) has the molecular formula C20H27N3O6S and a molecular weight of 437.52 g/mol. Its IUPAC name is ethyl 2-[[[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]-(2-methoxyethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]-(2-methoxyethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 93195718
• Molecular Formula: C20H27N3O6S
• Molecular Weight: 437.52 g/mol
• Exact Mass: 437.16
• IUPAC Name: ethyl 2-[[[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]-(2-methoxyethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: C#CCOC[C@H](O)CN(CCOC)Cc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1
• InChI: InChI=1S/C20H27N3O6S/c1-5-8-28-12-14(24)10-23(7-9-27-4)11-15-21-18(25)16-13(3)17(20(26)29-6-2)30-19(16)22-15/h1,14,24H,6-12H2,2-4H3,(H,21,22,25)/t14-/m1/s1
• InChIKey: JZQFUVPHSLLLHT-CQSZACIVSA-N
• XLogP: 0.93
• TPSA: 113.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.52
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]-(2-methoxyethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 93195718) is ethyl 2-[[[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]-(2-methoxyethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

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

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

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

The InChIKey is JZQFUVPHSLLLHT-CQSZACIVSA-N. The full InChI is InChI=1S/C20H27N3O6S/c1-5-8-28-12-14(24)10-23(7-9-27-4)11-15-21-18(25)16-13(3)17(20(26)29-6-2)30-19(16)22-15/h1,14,24H,6-12H2,2-4H3,(H,21,22,25)/t14-/m1/s1.

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

ethyl 2-[[[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]-(2-methoxyethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 437.52 g/mol, XLogP of 0.93, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]-(2-methoxyethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 93195718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).