5-amino-3-(2-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid

C13H8ClN3O3S — CID 70682105

IUPAC5-amino-3-(2-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid
SMILESNc1scc2c(C(=O)O)nn(-c3ccccc3Cl)c(=O)c12
InChIInChI=1S/C13H8ClN3O3S/c14-7-3-1-2-4-8(7)17-12(18)9-6(5-21-11(9)15)10(16-17)13(19)20/h1-5H,15H2,(H,19,20)
InChIKeyZOUKZYRLMPXBCY-UHFFFAOYSA-N
MW321.75 g/mol
LogP2.38
Rot. Bonds2

About 5-amino-3-(2-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid

5-amino-3-(2-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid (PubChem CID 70682105) has the molecular formula C13H8ClN3O3S and a molecular weight of 321.75 g/mol. Its IUPAC name is 5-amino-3-(2-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid.

Molecular Properties

Compound Name5-amino-3-(2-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid
PubChem CID70682105
Molecular FormulaC13H8ClN3O3S
Molecular Weight321.75 g/mol
Exact Mass321.00
IUPAC Name5-amino-3-(2-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid
SMILESNc1scc2c(C(=O)O)nn(-c3ccccc3Cl)c(=O)c12
InChIInChI=1S/C13H8ClN3O3S/c14-7-3-1-2-4-8(7)17-12(18)9-6(5-21-11(9)15)10(16-17)13(19)20/h1-5H,15H2,(H,19,20)
InChIKeyZOUKZYRLMPXBCY-UHFFFAOYSA-N
XLogP2.38
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.75
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(2-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid?
The IUPAC name of 5-amino-3-(2-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid (CID 70682105) is 5-amino-3-(2-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid.
What is the SMILES notation for 5-amino-3-(2-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid?
The canonical SMILES for 5-amino-3-(2-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid is Nc1scc2c(C(=O)O)nn(-c3ccccc3Cl)c(=O)c12.
What is the InChIKey of 5-amino-3-(2-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid?
The InChIKey is ZOUKZYRLMPXBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O3S/c14-7-3-1-2-4-8(7)17-12(18)9-6(5-21-11(9)15)10(16-17)13(19)20/h1-5H,15H2,(H,19,20).
What are the key properties of 5-amino-3-(2-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid?
5-amino-3-(2-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid has a molecular weight of 321.75 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(2-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid is sourced from PubChem (CID 70682105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).