methyl 2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C21H22FN3O6S — CID 24507619

IUPACmethyl 2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)sc2nc(CN(C)CCOc3ccc(F)cc3)[nH]c(=O)c12
InChIInChI=1S/C21H22FN3O6S/c1-25(8-9-31-13-6-4-12(22)5-7-13)11-15-23-19(27)17-14(10-16(26)29-2)18(21(28)30-3)32-20(17)24-15/h4-7H,8-11H2,1-3H3,(H,23,24,27)
InChIKeyKLVIHCFCOOUSEA-UHFFFAOYSA-N
MW463.49 g/mol
LogP2.14
Rot. Bonds9

About methyl 2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

methyl 2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 24507619) has the molecular formula C21H22FN3O6S and a molecular weight of 463.49 g/mol. Its IUPAC name is methyl 2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID24507619
Molecular FormulaC21H22FN3O6S
Molecular Weight463.49 g/mol
Exact Mass463.12
IUPAC Namemethyl 2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)sc2nc(CN(C)CCOc3ccc(F)cc3)[nH]c(=O)c12
InChIInChI=1S/C21H22FN3O6S/c1-25(8-9-31-13-6-4-12(22)5-7-13)11-15-23-19(27)17-14(10-16(26)29-2)18(21(28)30-3)32-20(17)24-15/h4-7H,8-11H2,1-3H3,(H,23,24,27)
InChIKeyKLVIHCFCOOUSEA-UHFFFAOYSA-N
XLogP2.14
TPSA110.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 24507619) is methyl 2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)Cc1c(C(=O)OC)sc2nc(CN(C)CCOc3ccc(F)cc3)[nH]c(=O)c12.
What is the InChIKey of methyl 2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is KLVIHCFCOOUSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O6S/c1-25(8-9-31-13-6-4-12(22)5-7-13)11-15-23-19(27)17-14(10-16(26)29-2)18(21(28)30-3)32-20(17)24-15/h4-7H,8-11H2,1-3H3,(H,23,24,27).
What are the key properties of methyl 2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 463.49 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 24507619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).