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

C20H22N2O3S2 — CID 7766047

IUPAC[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)O[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)c1
InChIInChI=1S/C20H22N2O3S2/c1-10-6-7-11(2)15(8-10)26-9-16(23)25-13(4)18-21-19(24)17-12(3)14(5)27-20(17)22-18/h6-8,13H,9H2,1-5H3,(H,21,22,24)/t13-/m0/s1
InChIKeyYHUXMBGUUBFJSY-ZDUSSCGKSA-N
MW402.54 g/mol
LogP4.61
Rot. Bonds5

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

[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate (PubChem CID 7766047) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
PubChem CID7766047
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC Name[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)O[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)c1
InChIInChI=1S/C20H22N2O3S2/c1-10-6-7-11(2)15(8-10)26-9-16(23)25-13(4)18-21-19(24)17-12(3)14(5)27-20(17)22-18/h6-8,13H,9H2,1-5H3,(H,21,22,24)/t13-/m0/s1
InChIKeyYHUXMBGUUBFJSY-ZDUSSCGKSA-N
XLogP4.61
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.61
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] 2,5-dimethylbenzoate
CID 7247441
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2,5-dimethylbenzoate
CID 16523671
[(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-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872227
[(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] 2-(tetrazol-1-yl)acetate
CID 7983398
[(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
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-naphthalen-2-ylacetate
CID 7828672
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(2,4-dimethylphenyl)sulfanylacetate
CID 16571497
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate
CID 7374633
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2-methoxyphenoxy)acetate
CID 7762053

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-(2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate (CID 7766047) is [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate is Cc1ccc(C)c(SCC(=O)O[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)c1.
What is the InChIKey of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is YHUXMBGUUBFJSY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c1-10-6-7-11(2)15(8-10)26-9-16(23)25-13(4)18-21-19(24)17-12(3)14(5)27-20(17)22-18/h6-8,13H,9H2,1-5H3,(H,21,22,24)/t13-/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-(2,5-dimethylphenyl)sulfanylacetate?
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 402.54 g/mol, XLogP of 4.61, 5 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] 2-(2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 7766047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).