5-(4-oxo-3H-phthalazin-1-yl)thiophene-2-carboxylic acid

C13H8N2O3S — CID 10333419

IUPAC5-(4-oxo-3H-phthalazin-1-yl)thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2n[nH]c(=O)c3ccccc23)s1
InChIInChI=1S/C13H8N2O3S/c16-12-8-4-2-1-3-7(8)11(14-15-12)9-5-6-10(19-9)13(17)18/h1-6H,(H,15,16)(H,17,18)
InChIKeyCFCHZKIWHGEELC-UHFFFAOYSA-N
MW272.29 g/mol
LogP2.35
Rot. Bonds2

About 5-(4-oxo-3H-phthalazin-1-yl)thiophene-2-carboxylic acid

5-(4-oxo-3H-phthalazin-1-yl)thiophene-2-carboxylic acid (PubChem CID 10333419) has the molecular formula C13H8N2O3S and a molecular weight of 272.29 g/mol. Its IUPAC name is 5-(4-oxo-3H-phthalazin-1-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-oxo-3H-phthalazin-1-yl)thiophene-2-carboxylic acid
PubChem CID10333419
Molecular FormulaC13H8N2O3S
Molecular Weight272.29 g/mol
Exact Mass272.03
IUPAC Name5-(4-oxo-3H-phthalazin-1-yl)thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2n[nH]c(=O)c3ccccc23)s1
InChIInChI=1S/C13H8N2O3S/c16-12-8-4-2-1-3-7(8)11(14-15-12)9-5-6-10(19-9)13(17)18/h1-6H,(H,15,16)(H,17,18)
InChIKeyCFCHZKIWHGEELC-UHFFFAOYSA-N
XLogP2.35
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-oxo-3H-phthalazin-1-yl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-oxo-3H-phthalazin-1-yl)thiophene-2-carboxylic acid (CID 10333419) is 5-(4-oxo-3H-phthalazin-1-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-oxo-3H-phthalazin-1-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-oxo-3H-phthalazin-1-yl)thiophene-2-carboxylic acid is O=C(O)c1ccc(-c2n[nH]c(=O)c3ccccc23)s1.
What is the InChIKey of 5-(4-oxo-3H-phthalazin-1-yl)thiophene-2-carboxylic acid?
The InChIKey is CFCHZKIWHGEELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3S/c16-12-8-4-2-1-3-7(8)11(14-15-12)9-5-6-10(19-9)13(17)18/h1-6H,(H,15,16)(H,17,18).
What are the key properties of 5-(4-oxo-3H-phthalazin-1-yl)thiophene-2-carboxylic acid?
5-(4-oxo-3H-phthalazin-1-yl)thiophene-2-carboxylic acid has a molecular weight of 272.29 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-oxo-3H-phthalazin-1-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 10333419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).