2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide

C23H18N4O4S — CID 71263802

IUPAC2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)nc1
InChIInChI=1S/C23H18N4O4S/c1-14-8-9-18(24-11-14)25-19(28)13-26-20-16-6-2-3-7-17(16)32-21(20)22(29)27(23(26)30)12-15-5-4-10-31-15/h2-11H,12-13H2,1H3,(H,24,25,28)
InChIKeyUFOYTYPUCCZKLJ-UHFFFAOYSA-N
MW446.49 g/mol
LogP3.36
Rot. Bonds5

About 2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide

2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide (PubChem CID 71263802) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is 2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide
PubChem CID71263802
Molecular FormulaC23H18N4O4S
Molecular Weight446.49 g/mol
Exact Mass446.10
IUPAC Name2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)nc1
InChIInChI=1S/C23H18N4O4S/c1-14-8-9-18(24-11-14)25-19(28)13-26-20-16-6-2-3-7-17(16)32-21(20)22(29)27(23(26)30)12-15-5-4-10-31-15/h2-11H,12-13H2,1H3,(H,24,25,28)
InChIKeyUFOYTYPUCCZKLJ-UHFFFAOYSA-N
XLogP3.36
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.36
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]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide?
The IUPAC name of 2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide (CID 71263802) is 2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide?
The canonical SMILES for 2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide is Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)nc1.
What is the InChIKey of 2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide?
The InChIKey is UFOYTYPUCCZKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4S/c1-14-8-9-18(24-11-14)25-19(28)13-26-20-16-6-2-3-7-17(16)32-21(20)22(29)27(23(26)30)12-15-5-4-10-31-15/h2-11H,12-13H2,1H3,(H,24,25,28).
What are the key properties of 2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide?
2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide has a molecular weight of 446.49 g/mol, XLogP of 3.36, 5 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]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide is sourced from PubChem (CID 71263802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).