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

C22H22N2O4S — CID 7250145

IUPAC[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1cc2occ(CC(=O)O[C@@H](C)c3nc4sc(C)c(C)c4c(=O)[nH]3)c2cc1C
InChIInChI=1S/C22H22N2O4S/c1-10-6-16-15(9-27-17(16)7-11(10)2)8-18(25)28-13(4)20-23-21(26)19-12(3)14(5)29-22(19)24-20/h6-7,9,13H,8H2,1-5H3,(H,23,24,26)/t13-/m0/s1
InChIKeyMKJLUAFAOCEKJD-ZDUSSCGKSA-N
MW410.50 g/mol
LogP4.81
Rot. Bonds4

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

[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate (PubChem CID 7250145) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
PubChem CID7250145
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1cc2occ(CC(=O)O[C@@H](C)c3nc4sc(C)c(C)c4c(=O)[nH]3)c2cc1C
InChIInChI=1S/C22H22N2O4S/c1-10-6-16-15(9-27-17(16)7-11(10)2)8-18(25)28-13(4)20-23-21(26)19-12(3)14(5)29-22(19)24-20/h6-7,9,13H,8H2,1-5H3,(H,23,24,26)/t13-/m0/s1
InChIKeyMKJLUAFAOCEKJD-ZDUSSCGKSA-N
XLogP4.81
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(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
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-benzo[e][1]benzofuran-1-ylacetate
CID 42978448
[(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
[(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
[(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-(2,5-dimethylphenyl)sulfanylacetate
CID 7766047
[(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 2,5-dimethylbenzoate
CID 16523671
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,5-dimethylbenzoate
CID 7247441

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-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate (CID 7250145) is [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate is Cc1cc2occ(CC(=O)O[C@@H](C)c3nc4sc(C)c(C)c4c(=O)[nH]3)c2cc1C.
What is the InChIKey of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The InChIKey is MKJLUAFAOCEKJD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-10-6-16-15(9-27-17(16)7-11(10)2)8-18(25)28-13(4)20-23-21(26)19-12(3)14(5)29-22(19)24-20/h6-7,9,13H,8H2,1-5H3,(H,23,24,26)/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-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate has a molecular weight of 410.50 g/mol, XLogP of 4.81, 4 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-(5,6-dimethyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 7250145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).