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

C18H17ClN2O4S — CID 7589364

IUPAC[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-chlorophenoxy)acetate
SMILESCc1sc2nc([C@@H](C)OC(=O)COc3cccc(Cl)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C18H17ClN2O4S/c1-9-11(3)26-18-15(9)17(23)20-16(21-18)10(2)25-14(22)8-24-13-6-4-5-12(19)7-13/h4-7,10H,8H2,1-3H3,(H,20,21,23)/t10-/m1/s1
InChIKeyJUZKUWGJDQDDAJ-SNVBAGLBSA-N
MW392.86 g/mol
LogP3.94
Rot. Bonds5

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

[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-chlorophenoxy)acetate (PubChem CID 7589364) has the molecular formula C18H17ClN2O4S and a molecular weight of 392.86 g/mol. Its IUPAC name is [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-chlorophenoxy)acetate.

Molecular Properties

Compound Name[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-chlorophenoxy)acetate
PubChem CID7589364
Molecular FormulaC18H17ClN2O4S
Molecular Weight392.86 g/mol
Exact Mass392.06
IUPAC Name[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-chlorophenoxy)acetate
SMILESCc1sc2nc([C@@H](C)OC(=O)COc3cccc(Cl)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C18H17ClN2O4S/c1-9-11(3)26-18-15(9)17(23)20-16(21-18)10(2)25-14(22)8-24-13-6-4-5-12(19)7-13/h4-7,10H,8H2,1-3H3,(H,20,21,23)/t10-/m1/s1
InChIKeyJUZKUWGJDQDDAJ-SNVBAGLBSA-N
XLogP3.94
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-chlorophenoxy)acetate with MolForge

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Related Compounds

[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(4-cyanophenoxy)acetate
CID 7843168
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2-methoxyphenoxy)acetate
CID 7762053
ethyl 5-methyl-4-oxo-2-[(1S)-1-(2-phenoxyacetyl)oxyethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7932740
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,4-dichlorobenzoate
CID 7766702
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-fluorophenyl)acetate
CID 7839251
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-fluorophenyl)acetate
CID 7839252
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-methoxybenzoate
CID 7247416
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 7625048
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-amino-4-chlorobenzoate
CID 7595155
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-chlorobenzoate
CID 16539844
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(4-fluorophenyl)acetate
CID 7648824
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7858097

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-chlorophenoxy)acetate?
The IUPAC name of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-chlorophenoxy)acetate (CID 7589364) is [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-chlorophenoxy)acetate.
What is the SMILES notation for [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-chlorophenoxy)acetate?
The canonical SMILES for [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-chlorophenoxy)acetate is Cc1sc2nc([C@@H](C)OC(=O)COc3cccc(Cl)c3)[nH]c(=O)c2c1C.
What is the InChIKey of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-chlorophenoxy)acetate?
The InChIKey is JUZKUWGJDQDDAJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H17ClN2O4S/c1-9-11(3)26-18-15(9)17(23)20-16(21-18)10(2)25-14(22)8-24-13-6-4-5-12(19)7-13/h4-7,10H,8H2,1-3H3,(H,20,21,23)/t10-/m1/s1.
What are the key properties of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-chlorophenoxy)acetate?
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-chlorophenoxy)acetate has a molecular weight of 392.86 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-chlorophenoxy)acetate is sourced from PubChem (CID 7589364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).