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

C24H27N3O7S — CID 93195724

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

ethyl 2-[[[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 93195724) has the molecular formula C24H27N3O7S and a molecular weight of 501.56 g/mol. Its IUPAC name is ethyl 2-[[[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)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]-(furan-2-ylmethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 93195724
• Molecular Formula: C24H27N3O7S
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.16
• IUPAC Name: ethyl 2-[[[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2nc(CN(Cc3ccco3)C[C@@H](O)COCc3ccco3)[nH]c(=O)c2c1C
• InChI: InChI=1S/C24H27N3O7S/c1-3-32-24(30)21-15(2)20-22(29)25-19(26-23(20)35-21)12-27(11-17-6-4-8-33-17)10-16(28)13-31-14-18-7-5-9-34-18/h4-9,16,28H,3,10-14H2,1-2H3,(H,25,26,29)/t16-/m1/s1
• InChIKey: LXWCGXIHYXLTBO-MRXNPFEDSA-N
• XLogP: 3.24
• TPSA: 131.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)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]-(furan-2-ylmethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 93195724) is ethyl 2-[[[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)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]-(furan-2-ylmethyl)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]-(furan-2-ylmethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CN(Cc3ccco3)C[C@@H](O)COCc3ccco3)[nH]c(=O)c2c1C.

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

The InChIKey is LXWCGXIHYXLTBO-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H27N3O7S/c1-3-32-24(30)21-15(2)20-22(29)25-19(26-23(20)35-21)12-27(11-17-6-4-8-33-17)10-16(28)13-31-14-18-7-5-9-34-18/h4-9,16,28H,3,10-14H2,1-2H3,(H,25,26,29)/t16-/m1/s1.

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

ethyl 2-[[[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 501.56 g/mol, XLogP of 3.24, 12 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]-(furan-2-ylmethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 93195724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).