1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate

C24H19N3O6S — CID 4854986

IUPAC1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1sc2nc(C(C)OC(=O)c3ccc4c(c3)C(=O)N(Cc3ccco3)C4=O)[nH]c(=O)c2c1C
InChIInChI=1S/C24H19N3O6S/c1-11-13(3)34-21-18(11)20(28)25-19(26-21)12(2)33-24(31)14-6-7-16-17(9-14)23(30)27(22(16)29)10-15-5-4-8-32-15/h4-9,12H,10H2,1-3H3,(H,25,26,28)
InChIKeyJHRKZBFABCUDBY-UHFFFAOYSA-N
MW477.50 g/mol
LogP3.91
Rot. Bonds5

About 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate

1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 4854986) has the molecular formula C24H19N3O6S and a molecular weight of 477.50 g/mol. Its IUPAC name is 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID4854986
Molecular FormulaC24H19N3O6S
Molecular Weight477.50 g/mol
Exact Mass477.10
IUPAC Name1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1sc2nc(C(C)OC(=O)c3ccc4c(c3)C(=O)N(Cc3ccco3)C4=O)[nH]c(=O)c2c1C
InChIInChI=1S/C24H19N3O6S/c1-11-13(3)34-21-18(11)20(28)25-19(26-21)12(2)33-24(31)14-6-7-16-17(9-14)23(30)27(22(16)29)10-15-5-4-8-32-15/h4-9,12H,10H2,1-3H3,(H,25,26,28)
InChIKeyJHRKZBFABCUDBY-UHFFFAOYSA-N
XLogP3.91
TPSA122.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate with MolForge

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Related Compounds

1-phenylethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 16511063
[(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
[(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] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7539921
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate
CID 7374633
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3,4-diethoxybenzoate
CID 7956702
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7542383
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 3,4-dimethoxybenzoate
CID 16525009
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-methoxybenzoate
CID 7247416
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluoro-3-(trifluoromethyl)benzoate
CID 97002862
[(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 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate (CID 4854986) is 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate is Cc1sc2nc(C(C)OC(=O)c3ccc4c(c3)C(=O)N(Cc3ccco3)C4=O)[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-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is JHRKZBFABCUDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O6S/c1-11-13(3)34-21-18(11)20(28)25-19(26-21)12(2)33-24(31)14-6-7-16-17(9-14)23(30)27(22(16)29)10-15-5-4-8-32-15/h4-9,12H,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-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 477.50 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 4854986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).