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

C22H26N2O3S — CID 7588909

IUPAC[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (2S,3S)-3-methyl-2-phenylpentanoate
SMILESCC[C@H](C)[C@H](C(=O)O[C@@H](C)c1nc2sc(C)c(C)c2c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C22H26N2O3S/c1-6-12(2)17(16-10-8-7-9-11-16)22(26)27-14(4)19-23-20(25)18-13(3)15(5)28-21(18)24-19/h7-12,14,17H,6H2,1-5H3,(H,23,24,25)/t12-,14-,17-/m0/s1
InChIKeyMQYCLDFJDTZGBD-JDFRZJQESA-N
MW398.53 g/mol
LogP5.04
Rot. Bonds6

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

[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (2S,3S)-3-methyl-2-phenylpentanoate (PubChem CID 7588909) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (2S,3S)-3-methyl-2-phenylpentanoate.

Molecular Properties

Compound Name[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (2S,3S)-3-methyl-2-phenylpentanoate
PubChem CID7588909
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (2S,3S)-3-methyl-2-phenylpentanoate
SMILESCC[C@H](C)[C@H](C(=O)O[C@@H](C)c1nc2sc(C)c(C)c2c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C22H26N2O3S/c1-6-12(2)17(16-10-8-7-9-11-16)22(26)27-14(4)19-23-20(25)18-13(3)15(5)28-21(18)24-19/h7-12,14,17H,6H2,1-5H3,(H,23,24,25)/t12-,14-,17-/m0/s1
InChIKeyMQYCLDFJDTZGBD-JDFRZJQESA-N
XLogP5.04
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (2R)-2-phenoxybutanoate
CID 7163851
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-phenylprop-2-enoate
CID 7766629
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-benzamidoacetate
CID 7649737
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] 3-hydroxynaphthalene-2-carboxylate
CID 7858097
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] naphthalene-2-carboxylate
CID 7647988
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-(2-methoxyphenoxy)acetate
CID 7762053
[(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-phenylmethoxybenzoate
CID 16522901
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11925932
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate
CID 7374633

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] (2S,3S)-3-methyl-2-phenylpentanoate?
The IUPAC name of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (2S,3S)-3-methyl-2-phenylpentanoate (CID 7588909) is [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (2S,3S)-3-methyl-2-phenylpentanoate.
What is the SMILES notation for [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (2S,3S)-3-methyl-2-phenylpentanoate?
The canonical SMILES for [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (2S,3S)-3-methyl-2-phenylpentanoate is CC[C@H](C)[C@H](C(=O)O[C@@H](C)c1nc2sc(C)c(C)c2c(=O)[nH]1)c1ccccc1.
What is the InChIKey of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (2S,3S)-3-methyl-2-phenylpentanoate?
The InChIKey is MQYCLDFJDTZGBD-JDFRZJQESA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-6-12(2)17(16-10-8-7-9-11-16)22(26)27-14(4)19-23-20(25)18-13(3)15(5)28-21(18)24-19/h7-12,14,17H,6H2,1-5H3,(H,23,24,25)/t12-,14-,17-/m0/s1.
What are the key properties of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (2S,3S)-3-methyl-2-phenylpentanoate?
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (2S,3S)-3-methyl-2-phenylpentanoate has a molecular weight of 398.53 g/mol, XLogP of 5.04, 6 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] (2S,3S)-3-methyl-2-phenylpentanoate is sourced from PubChem (CID 7588909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).