[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-fluorophenyl)acetate

C18H17FN2O3S — CID 7839252

IUPAC[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-fluorophenyl)acetate
SMILESCc1sc2nc([C@H](C)OC(=O)Cc3cccc(F)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C18H17FN2O3S/c1-9-11(3)25-18-15(9)17(23)20-16(21-18)10(2)24-14(22)8-12-5-4-6-13(19)7-12/h4-7,10H,8H2,1-3H3,(H,20,21,23)/t10-/m0/s1
InChIKeyMKPGUXNYOJOINM-JTQLQIEISA-N
MW360.41 g/mol
LogP3.59
Rot. Bonds4

About [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-fluorophenyl)acetate

[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-fluorophenyl)acetate (PubChem CID 7839252) has the molecular formula C18H17FN2O3S and a molecular weight of 360.41 g/mol. Its IUPAC name is [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-fluorophenyl)acetate.

Molecular Properties

Compound Name[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-fluorophenyl)acetate
PubChem CID7839252
Molecular FormulaC18H17FN2O3S
Molecular Weight360.41 g/mol
Exact Mass360.09
IUPAC Name[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-fluorophenyl)acetate
SMILESCc1sc2nc([C@H](C)OC(=O)Cc3cccc(F)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C18H17FN2O3S/c1-9-11(3)25-18-15(9)17(23)20-16(21-18)10(2)24-14(22)8-12-5-4-6-13(19)7-12/h4-7,10H,8H2,1-3H3,(H,20,21,23)/t10-/m0/s1
InChIKeyMKPGUXNYOJOINM-JTQLQIEISA-N
XLogP3.59
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-fluorophenyl)acetate?
The IUPAC name of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-fluorophenyl)acetate (CID 7839252) is [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-fluorophenyl)acetate.
What is the SMILES notation for [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-fluorophenyl)acetate?
The canonical SMILES for [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-fluorophenyl)acetate is Cc1sc2nc([C@H](C)OC(=O)Cc3cccc(F)c3)[nH]c(=O)c2c1C.
What is the InChIKey of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-fluorophenyl)acetate?
The InChIKey is MKPGUXNYOJOINM-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17FN2O3S/c1-9-11(3)25-18-15(9)17(23)20-16(21-18)10(2)24-14(22)8-12-5-4-6-13(19)7-12/h4-7,10H,8H2,1-3H3,(H,20,21,23)/t10-/m0/s1.
What are the key properties of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-fluorophenyl)acetate?
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-fluorophenyl)acetate has a molecular weight of 360.41 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-fluorophenyl)acetate is sourced from PubChem (CID 7839252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).