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

C24H20N2O4S — CID 42978448

IUPAC1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-benzo[e][1]benzofuran-1-ylacetate
SMILESCc1sc2nc(C(C)OC(=O)Cc3coc4ccc5ccccc5c34)[nH]c(=O)c2c1C
InChIInChI=1S/C24H20N2O4S/c1-12-14(3)31-24-20(12)23(28)25-22(26-24)13(2)30-19(27)10-16-11-29-18-9-8-15-6-4-5-7-17(15)21(16)18/h4-9,11,13H,10H2,1-3H3,(H,25,26,28)
InChIKeyLRSNJZNNXAQZMW-UHFFFAOYSA-N
MW432.50 g/mol
LogP5.35
Rot. Bonds4

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

1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-benzo[e][1]benzofuran-1-ylacetate (PubChem CID 42978448) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-benzo[e][1]benzofuran-1-ylacetate.

Molecular Properties

Compound Name1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-benzo[e][1]benzofuran-1-ylacetate
PubChem CID42978448
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Name1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-benzo[e][1]benzofuran-1-ylacetate
SMILESCc1sc2nc(C(C)OC(=O)Cc3coc4ccc5ccccc5c34)[nH]c(=O)c2c1C
InChIInChI=1S/C24H20N2O4S/c1-12-14(3)31-24-20(12)23(28)25-22(26-24)13(2)30-19(27)10-16-11-29-18-9-8-15-6-4-5-7-17(15)21(16)18/h4-9,11,13H,10H2,1-3H3,(H,25,26,28)
InChIKeyLRSNJZNNXAQZMW-UHFFFAOYSA-N
XLogP5.35
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.35
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
[(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
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-naphthalen-2-ylacetate
CID 7828672
[(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-(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] 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-benzamidoacetate
CID 7649737
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2-methoxyphenoxy)acetate
CID 7762053
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7858097
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7541745

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-benzo[e][1]benzofuran-1-ylacetate?
The IUPAC name of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-benzo[e][1]benzofuran-1-ylacetate (CID 42978448) is 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-benzo[e][1]benzofuran-1-ylacetate.
What is the SMILES notation for 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-benzo[e][1]benzofuran-1-ylacetate?
The canonical SMILES for 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-benzo[e][1]benzofuran-1-ylacetate is Cc1sc2nc(C(C)OC(=O)Cc3coc4ccc5ccccc5c34)[nH]c(=O)c2c1C.
What is the InChIKey of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-benzo[e][1]benzofuran-1-ylacetate?
The InChIKey is LRSNJZNNXAQZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S/c1-12-14(3)31-24-20(12)23(28)25-22(26-24)13(2)30-19(27)10-16-11-29-18-9-8-15-6-4-5-7-17(15)21(16)18/h4-9,11,13H,10H2,1-3H3,(H,25,26,28).
What are the key properties of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-benzo[e][1]benzofuran-1-ylacetate?
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-benzo[e][1]benzofuran-1-ylacetate has a molecular weight of 432.50 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-benzo[e][1]benzofuran-1-ylacetate is sourced from PubChem (CID 42978448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).