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

C21H20N2O4S — CID 7872227

IUPAC[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)O[C@H](C)c3nc4sc(C)c(C)c4c(=O)[nH]3)coc2c1
InChIInChI=1S/C21H20N2O4S/c1-10-5-6-15-14(9-26-16(15)7-10)8-17(24)27-12(3)19-22-20(25)18-11(2)13(4)28-21(18)23-19/h5-7,9,12H,8H2,1-4H3,(H,22,23,25)/t12-/m1/s1
InChIKeyLTQNMRRPNUVSLP-GFCCVEGCSA-N
MW396.47 g/mol
LogP4.50
Rot. Bonds4

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

[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate (PubChem CID 7872227) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
PubChem CID7872227
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)O[C@H](C)c3nc4sc(C)c(C)c4c(=O)[nH]3)coc2c1
InChIInChI=1S/C21H20N2O4S/c1-10-5-6-15-14(9-26-16(15)7-10)8-17(24)27-12(3)19-22-20(25)18-11(2)13(4)28-21(18)23-19/h5-7,9,12H,8H2,1-4H3,(H,22,23,25)/t12-/m1/s1
InChIKeyLTQNMRRPNUVSLP-GFCCVEGCSA-N
XLogP4.50
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.50
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-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7250145
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-benzo[e][1]benzofuran-1-ylacetate
CID 42978448
N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2-(6-methyl-1-benzofuran-3-yl)acetohydrazide
CID 4808815
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(4-fluorophenyl)acetate
CID 7648824
[(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-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] 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-(tetrazol-1-yl)acetate
CID 7983398
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-methylfuran-3-carboxylate
CID 7530697

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-(6-methyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [(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) is [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate is Cc1ccc2c(CC(=O)O[C@H](C)c3nc4sc(C)c(C)c4c(=O)[nH]3)coc2c1.
What is the InChIKey of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The InChIKey is LTQNMRRPNUVSLP-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-10-5-6-15-14(9-26-16(15)7-10)8-17(24)27-12(3)19-22-20(25)18-11(2)13(4)28-21(18)23-19/h5-7,9,12H,8H2,1-4H3,(H,22,23,25)/t12-/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-(6-methyl-1-benzofuran-3-yl)acetate?
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate has a molecular weight of 396.47 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-(6-methyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 7872227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).