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

C23H31N3O7S — CID 93195768

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

ethyl 2-[[[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 93195768) has the molecular formula C23H31N3O7S and a molecular weight of 493.58 g/mol. Its IUPAC name is ethyl 2-[[[(2R)-3-(furan-2-ylmethoxy)-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-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 93195768
• Molecular Formula: C23H31N3O7S
• Molecular Weight: 493.58 g/mol
• Exact Mass: 493.19
• IUPAC Name: ethyl 2-[[[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2nc(CN(CCCOC)C[C@@H](O)COCc3ccco3)[nH]c(=O)c2c1C
• InChI: InChI=1S/C23H31N3O7S/c1-4-32-23(29)20-15(2)19-21(28)24-18(25-22(19)34-20)12-26(8-6-9-30-3)11-16(27)13-31-14-17-7-5-10-33-17/h5,7,10,16,27H,4,6,8-9,11-14H2,1-3H3,(H,24,25,28)/t16-/m1/s1
• InChIKey: STAGTSBMMFNNJD-MRXNPFEDSA-N
• XLogP: 2.48
• TPSA: 127.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.58
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(furan-2-ylmethoxy)-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-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 93195768) is ethyl 2-[[[(2R)-3-(furan-2-ylmethoxy)-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-(furan-2-ylmethoxy)-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-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CN(CCCOC)C[C@@H](O)COCc3ccco3)[nH]c(=O)c2c1C.

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

The InChIKey is STAGTSBMMFNNJD-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H31N3O7S/c1-4-32-23(29)20-15(2)19-21(28)24-18(25-22(19)34-20)12-26(8-6-9-30-3)11-16(27)13-31-14-17-7-5-10-33-17/h5,7,10,16,27H,4,6,8-9,11-14H2,1-3H3,(H,24,25,28)/t16-/m1/s1.

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

ethyl 2-[[[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 493.58 g/mol, XLogP of 2.48, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 93195768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).