ethyl 4-amino-2-[[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C23H20FN3O6S — CID 24557681

IUPACethyl 4-amino-2-[[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(COC(=O)c3ccc(COc4ccc(F)cc4)o3)nc(N)c2c1C
InChIInChI=1S/C23H20FN3O6S/c1-3-30-23(29)19-12(2)18-20(25)26-17(27-21(18)34-19)11-32-22(28)16-9-8-15(33-16)10-31-14-6-4-13(24)5-7-14/h4-9H,3,10-11H2,1-2H3,(H2,25,26,27)
InChIKeyRSCLGUWZVOWBRL-UHFFFAOYSA-N
MW485.49 g/mol
LogP4.43
Rot. Bonds8

About ethyl 4-amino-2-[[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-amino-2-[[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 24557681) has the molecular formula C23H20FN3O6S and a molecular weight of 485.49 g/mol. Its IUPAC name is ethyl 4-amino-2-[[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID24557681
Molecular FormulaC23H20FN3O6S
Molecular Weight485.49 g/mol
Exact Mass485.11
IUPAC Nameethyl 4-amino-2-[[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(COC(=O)c3ccc(COc4ccc(F)cc4)o3)nc(N)c2c1C
InChIInChI=1S/C23H20FN3O6S/c1-3-30-23(29)19-12(2)18-20(25)26-17(27-21(18)34-19)11-32-22(28)16-9-8-15(33-16)10-31-14-6-4-13(24)5-7-14/h4-9H,3,10-11H2,1-2H3,(H2,25,26,27)
InChIKeyRSCLGUWZVOWBRL-UHFFFAOYSA-N
XLogP4.43
TPSA126.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-amino-2-[[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 24557681) is ethyl 4-amino-2-[[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(COC(=O)c3ccc(COc4ccc(F)cc4)o3)nc(N)c2c1C.
What is the InChIKey of ethyl 4-amino-2-[[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is RSCLGUWZVOWBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O6S/c1-3-30-23(29)19-12(2)18-20(25)26-17(27-21(18)34-19)11-32-22(28)16-9-8-15(33-16)10-31-14-6-4-13(24)5-7-14/h4-9H,3,10-11H2,1-2H3,(H2,25,26,27).
What are the key properties of ethyl 4-amino-2-[[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-amino-2-[[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 485.49 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 24557681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).