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

C20H22N2O4S — CID 7163851

IUPAC[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (2R)-2-phenoxybutanoate
SMILESCC[C@@H](Oc1ccccc1)C(=O)O[C@@H](C)c1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C20H22N2O4S/c1-5-15(26-14-9-7-6-8-10-14)20(24)25-12(3)17-21-18(23)16-11(2)13(4)27-19(16)22-17/h6-10,12,15H,5H2,1-4H3,(H,21,22,23)/t12-,15+/m0/s1
InChIKeyGAEOYQQACHSVPB-SWLSCSKDSA-N
MW386.47 g/mol
LogP4.06
Rot. Bonds6

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

[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (2R)-2-phenoxybutanoate (PubChem CID 7163851) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (2R)-2-phenoxybutanoate.

Molecular Properties

Compound Name[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (2R)-2-phenoxybutanoate
PubChem CID7163851
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (2R)-2-phenoxybutanoate
SMILESCC[C@@H](Oc1ccccc1)C(=O)O[C@@H](C)c1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C20H22N2O4S/c1-5-15(26-14-9-7-6-8-10-14)20(24)25-12(3)17-21-18(23)16-11(2)13(4)27-19(16)22-17/h6-10,12,15H,5H2,1-4H3,(H,21,22,23)/t12-,15+/m0/s1
InChIKeyGAEOYQQACHSVPB-SWLSCSKDSA-N
XLogP4.06
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7588909
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] naphthalene-2-carboxylate
CID 7647988
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-phenylprop-2-enoate
CID 7766629
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl naphthalene-2-carboxylate
CID 16521531
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-benzamidoacetate
CID 7649737
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-naphthalen-2-ylacetate
CID 7828672
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-chlorobenzoate
CID 16539844
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-(difluoromethoxy)benzoate
CID 7648017
[(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-(2-methoxyphenoxy)acetate
CID 7762053
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(3-chlorophenoxy)acetate
CID 7589364
ethyl 5-methyl-4-oxo-2-[(1S)-1-(2-phenoxyacetyl)oxyethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7932740

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] (2R)-2-phenoxybutanoate?
The IUPAC name of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (2R)-2-phenoxybutanoate (CID 7163851) is [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (2R)-2-phenoxybutanoate.
What is the SMILES notation for [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (2R)-2-phenoxybutanoate?
The canonical SMILES for [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (2R)-2-phenoxybutanoate is CC[C@@H](Oc1ccccc1)C(=O)O[C@@H](C)c1nc2sc(C)c(C)c2c(=O)[nH]1.
What is the InChIKey of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (2R)-2-phenoxybutanoate?
The InChIKey is GAEOYQQACHSVPB-SWLSCSKDSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-5-15(26-14-9-7-6-8-10-14)20(24)25-12(3)17-21-18(23)16-11(2)13(4)27-19(16)22-17/h6-10,12,15H,5H2,1-4H3,(H,21,22,23)/t12-,15+/m0/s1.
What are the key properties of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (2R)-2-phenoxybutanoate?
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (2R)-2-phenoxybutanoate has a molecular weight of 386.47 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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] (2R)-2-phenoxybutanoate is sourced from PubChem (CID 7163851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).