2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide

C24H19N3O5S — CID 18559936

IUPAC2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3oc4ccccc4c32)c1
InChIInChI=1S/C24H19N3O5S/c1-33-17-8-4-6-15(12-17)25-20(28)14-26-21-18-9-2-3-10-19(18)32-22(21)23(29)27(24(26)30)13-16-7-5-11-31-16/h2-12H,13-14H2,1H3,(H,25,28)
InChIKeyMAGNLODMLGMLBT-UHFFFAOYSA-N
MW461.50 g/mol
LogP3.91
Rot. Bonds6

About 2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide

2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 18559936) has the molecular formula C24H19N3O5S and a molecular weight of 461.50 g/mol. Its IUPAC name is 2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID18559936
Molecular FormulaC24H19N3O5S
Molecular Weight461.50 g/mol
Exact Mass461.10
IUPAC Name2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3oc4ccccc4c32)c1
InChIInChI=1S/C24H19N3O5S/c1-33-17-8-4-6-15(12-17)25-20(28)14-26-21-18-9-2-3-10-19(18)32-22(21)23(29)27(24(26)30)13-16-7-5-11-31-16/h2-12H,13-14H2,1H3,(H,25,28)
InChIKeyMAGNLODMLGMLBT-UHFFFAOYSA-N
XLogP3.91
TPSA99.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 18559936) is 2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3oc4ccccc4c32)c1.
What is the InChIKey of 2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is MAGNLODMLGMLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5S/c1-33-17-8-4-6-15(12-17)25-20(28)14-26-21-18-9-2-3-10-19(18)32-22(21)23(29)27(24(26)30)13-16-7-5-11-31-16/h2-12H,13-14H2,1H3,(H,25,28).
What are the key properties of 2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 461.50 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 18559936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).