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

C20H20N2O6S — CID 7625048

IUPAC[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C=O)ccc1OCC(=O)O[C@H](C)c1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C20H20N2O6S/c1-10-12(3)29-20-17(10)19(25)21-18(22-20)11(2)28-16(24)9-27-14-6-5-13(8-23)7-15(14)26-4/h5-8,11H,9H2,1-4H3,(H,21,22,25)/t11-/m1/s1
InChIKeySUCXQEXDBHUKIJ-LLVKDONJSA-N
MW416.46 g/mol
LogP3.11
Rot. Bonds7

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

[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(4-formyl-2-methoxyphenoxy)acetate (PubChem CID 7625048) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(4-formyl-2-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
PubChem CID7625048
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C=O)ccc1OCC(=O)O[C@H](C)c1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C20H20N2O6S/c1-10-12(3)29-20-17(10)19(25)21-18(22-20)11(2)28-16(24)9-27-14-6-5-13(8-23)7-15(14)26-4/h5-8,11H,9H2,1-4H3,(H,21,22,25)/t11-/m1/s1
InChIKeySUCXQEXDBHUKIJ-LLVKDONJSA-N
XLogP3.11
TPSA107.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2-methoxyphenoxy)acetate
CID 7762053
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 3,4-dimethoxybenzoate
CID 16525009
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-chlorophenoxy)acetate
CID 7589364
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(4-cyanophenoxy)acetate
CID 7843168
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3,4-diethoxybenzoate
CID 7956702
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7766637
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(4-fluorophenyl)acetate
CID 7648824
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-naphthalen-2-ylacetate
CID 7828672
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3,4-dimethylbenzoate
CID 7761563
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018767
[(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] 2-(3-fluorophenyl)acetate
CID 7839251

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-(4-formyl-2-methoxyphenoxy)acetate?
The IUPAC name of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(4-formyl-2-methoxyphenoxy)acetate (CID 7625048) is [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(4-formyl-2-methoxyphenoxy)acetate.
What is the SMILES notation for [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(4-formyl-2-methoxyphenoxy)acetate?
The canonical SMILES for [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(4-formyl-2-methoxyphenoxy)acetate is COc1cc(C=O)ccc1OCC(=O)O[C@H](C)c1nc2sc(C)c(C)c2c(=O)[nH]1.
What is the InChIKey of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(4-formyl-2-methoxyphenoxy)acetate?
The InChIKey is SUCXQEXDBHUKIJ-LLVKDONJSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-10-12(3)29-20-17(10)19(25)21-18(22-20)11(2)28-16(24)9-27-14-6-5-13(8-23)7-15(14)26-4/h5-8,11H,9H2,1-4H3,(H,21,22,25)/t11-/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-(4-formyl-2-methoxyphenoxy)acetate?
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(4-formyl-2-methoxyphenoxy)acetate has a molecular weight of 416.46 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-(4-formyl-2-methoxyphenoxy)acetate is sourced from PubChem (CID 7625048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).