5-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid

C15H11NO4S — CID 63378217

IUPAC5-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CN2C(=O)Cc3ccccc3C2=O)s1
InChIInChI=1S/C15H11NO4S/c17-13-7-9-3-1-2-4-11(9)14(18)16(13)8-10-5-6-12(21-10)15(19)20/h1-6H,7-8H2,(H,19,20)
InChIKeyCFRAELMMGYJTDD-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.17
Rot. Bonds3

About 5-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid

5-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 63378217) has the molecular formula C15H11NO4S and a molecular weight of 301.32 g/mol. Its IUPAC name is 5-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid
PubChem CID63378217
Molecular FormulaC15H11NO4S
Molecular Weight301.32 g/mol
Exact Mass301.04
IUPAC Name5-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CN2C(=O)Cc3ccccc3C2=O)s1
InChIInChI=1S/C15H11NO4S/c17-13-7-9-3-1-2-4-11(9)14(18)16(13)8-10-5-6-12(21-10)15(19)20/h1-6H,7-8H2,(H,19,20)
InChIKeyCFRAELMMGYJTDD-UHFFFAOYSA-N
XLogP2.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.17
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 5-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid (CID 63378217) is 5-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CN2C(=O)Cc3ccccc3C2=O)s1.
What is the InChIKey of 5-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is CFRAELMMGYJTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4S/c17-13-7-9-3-1-2-4-11(9)14(18)16(13)8-10-5-6-12(21-10)15(19)20/h1-6H,7-8H2,(H,19,20).
What are the key properties of 5-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid?
5-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 301.32 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63378217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).