2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-methylthiophene-3-carboxylic acid

C15H13NO4S — CID 63618021

IUPAC2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-methylthiophene-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(N2C(=O)C3C4C=CC(C4)C3C2=O)s1
InChIInChI=1S/C15H13NO4S/c1-6-4-9(15(19)20)14(21-6)16-12(17)10-7-2-3-8(5-7)11(10)13(16)18/h2-4,7-8,10-11H,5H2,1H3,(H,19,20)
InChIKeyBJXSWNIXDXBEHI-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.07
Rot. Bonds2

About 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-methylthiophene-3-carboxylic acid

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-methylthiophene-3-carboxylic acid (PubChem CID 63618021) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-methylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-methylthiophene-3-carboxylic acid
PubChem CID63618021
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-methylthiophene-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(N2C(=O)C3C4C=CC(C4)C3C2=O)s1
InChIInChI=1S/C15H13NO4S/c1-6-4-9(15(19)20)14(21-6)16-12(17)10-7-2-3-8(5-7)11(10)13(16)18/h2-4,7-8,10-11H,5H2,1H3,(H,19,20)
InChIKeyBJXSWNIXDXBEHI-UHFFFAOYSA-N
XLogP2.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-methylthiophene-3-carboxylic acid?
The IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-methylthiophene-3-carboxylic acid (CID 63618021) is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-methylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-methylthiophene-3-carboxylic acid?
The canonical SMILES for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-methylthiophene-3-carboxylic acid is Cc1cc(C(=O)O)c(N2C(=O)C3C4C=CC(C4)C3C2=O)s1.
What is the InChIKey of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-methylthiophene-3-carboxylic acid?
The InChIKey is BJXSWNIXDXBEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-6-4-9(15(19)20)14(21-6)16-12(17)10-7-2-3-8(5-7)11(10)13(16)18/h2-4,7-8,10-11H,5H2,1H3,(H,19,20).
What are the key properties of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-methylthiophene-3-carboxylic acid?
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-methylthiophene-3-carboxylic acid has a molecular weight of 303.34 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-methylthiophene-3-carboxylic acid is sourced from PubChem (CID 63618021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).