2-(1,3-dioxo-4H-isoquinolin-2-yl)-5-methylthiophene-3-carboxylic acid

C15H11NO4S — CID 63617679

IUPAC2-(1,3-dioxo-4H-isoquinolin-2-yl)-5-methylthiophene-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(N2C(=O)Cc3ccccc3C2=O)s1
InChIInChI=1S/C15H11NO4S/c1-8-6-11(15(19)20)14(21-8)16-12(17)7-9-4-2-3-5-10(9)13(16)18/h2-6H,7H2,1H3,(H,19,20)
InChIKeyBVRDPZKMVGIBCL-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.48
Rot. Bonds2

About 2-(1,3-dioxo-4H-isoquinolin-2-yl)-5-methylthiophene-3-carboxylic acid

2-(1,3-dioxo-4H-isoquinolin-2-yl)-5-methylthiophene-3-carboxylic acid (PubChem CID 63617679) has the molecular formula C15H11NO4S and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-(1,3-dioxo-4H-isoquinolin-2-yl)-5-methylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-dioxo-4H-isoquinolin-2-yl)-5-methylthiophene-3-carboxylic acid
PubChem CID63617679
Molecular FormulaC15H11NO4S
Molecular Weight301.32 g/mol
Exact Mass301.04
IUPAC Name2-(1,3-dioxo-4H-isoquinolin-2-yl)-5-methylthiophene-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(N2C(=O)Cc3ccccc3C2=O)s1
InChIInChI=1S/C15H11NO4S/c1-8-6-11(15(19)20)14(21-8)16-12(17)7-9-4-2-3-5-10(9)13(16)18/h2-6H,7H2,1H3,(H,19,20)
InChIKeyBVRDPZKMVGIBCL-UHFFFAOYSA-N
XLogP2.48
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-5-methylthiophene-3-carboxylic acid?
The IUPAC name of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-5-methylthiophene-3-carboxylic acid (CID 63617679) is 2-(1,3-dioxo-4H-isoquinolin-2-yl)-5-methylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-dioxo-4H-isoquinolin-2-yl)-5-methylthiophene-3-carboxylic acid?
The canonical SMILES for 2-(1,3-dioxo-4H-isoquinolin-2-yl)-5-methylthiophene-3-carboxylic acid is Cc1cc(C(=O)O)c(N2C(=O)Cc3ccccc3C2=O)s1.
What is the InChIKey of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-5-methylthiophene-3-carboxylic acid?
The InChIKey is BVRDPZKMVGIBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4S/c1-8-6-11(15(19)20)14(21-8)16-12(17)7-9-4-2-3-5-10(9)13(16)18/h2-6H,7H2,1H3,(H,19,20).
What are the key properties of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-5-methylthiophene-3-carboxylic acid?
2-(1,3-dioxo-4H-isoquinolin-2-yl)-5-methylthiophene-3-carboxylic acid has a molecular weight of 301.32 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-4H-isoquinolin-2-yl)-5-methylthiophene-3-carboxylic acid is sourced from PubChem (CID 63617679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).