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

C13H9N3O4S — CID 51040316

IUPAC5-amino-3-(4-hydroxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid
SMILESNc1scc2c(C(=O)O)nn(-c3ccc(O)cc3)c(=O)c12
InChIInChI=1S/C13H9N3O4S/c14-11-9-8(5-21-11)10(13(19)20)15-16(12(9)18)6-1-3-7(17)4-2-6/h1-5,17H,14H2,(H,19,20)
InChIKeyQNUFIOAHWXWWDH-UHFFFAOYSA-N
MW303.30 g/mol
LogP1.43
Rot. Bonds2

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

5-amino-3-(4-hydroxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid (PubChem CID 51040316) has the molecular formula C13H9N3O4S and a molecular weight of 303.30 g/mol. Its IUPAC name is 5-amino-3-(4-hydroxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid.

Molecular Properties

Compound Name5-amino-3-(4-hydroxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid
PubChem CID51040316
Molecular FormulaC13H9N3O4S
Molecular Weight303.30 g/mol
Exact Mass303.03
IUPAC Name5-amino-3-(4-hydroxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid
SMILESNc1scc2c(C(=O)O)nn(-c3ccc(O)cc3)c(=O)c12
InChIInChI=1S/C13H9N3O4S/c14-11-9-8(5-21-11)10(13(19)20)15-16(12(9)18)6-1-3-7(17)4-2-6/h1-5,17H,14H2,(H,19,20)
InChIKeyQNUFIOAHWXWWDH-UHFFFAOYSA-N
XLogP1.43
TPSA118.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-hydroxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid?
The IUPAC name of 5-amino-3-(4-hydroxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid (CID 51040316) is 5-amino-3-(4-hydroxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid.
What is the SMILES notation for 5-amino-3-(4-hydroxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid?
The canonical SMILES for 5-amino-3-(4-hydroxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid is Nc1scc2c(C(=O)O)nn(-c3ccc(O)cc3)c(=O)c12.
What is the InChIKey of 5-amino-3-(4-hydroxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid?
The InChIKey is QNUFIOAHWXWWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4S/c14-11-9-8(5-21-11)10(13(19)20)15-16(12(9)18)6-1-3-7(17)4-2-6/h1-5,17H,14H2,(H,19,20).
What are the key properties of 5-amino-3-(4-hydroxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid?
5-amino-3-(4-hydroxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid has a molecular weight of 303.30 g/mol, XLogP of 1.43, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-hydroxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid is sourced from PubChem (CID 51040316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).