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

C14H11N3O3S — CID 123580805

IUPAC5-amino-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid
SMILESCc1cccc(-n2nc(C(=O)O)c3csc(N)c3c2=O)c1
InChIInChI=1S/C14H11N3O3S/c1-7-3-2-4-8(5-7)17-13(18)10-9(6-21-12(10)15)11(16-17)14(19)20/h2-6H,15H2,1H3,(H,19,20)
InChIKeyXERNMYNYMRVXEG-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.04
Rot. Bonds2

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

5-amino-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid (PubChem CID 123580805) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is 5-amino-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid.

Molecular Properties

Compound Name5-amino-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid
PubChem CID123580805
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Name5-amino-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid
SMILESCc1cccc(-n2nc(C(=O)O)c3csc(N)c3c2=O)c1
InChIInChI=1S/C14H11N3O3S/c1-7-3-2-4-8(5-7)17-13(18)10-9(6-21-12(10)15)11(16-17)14(19)20/h2-6H,15H2,1H3,(H,19,20)
InChIKeyXERNMYNYMRVXEG-UHFFFAOYSA-N
XLogP2.04
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 44892953
5-amino-3-(2-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid
CID 70682105
ethyl 5-(butanoylamino)-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 7502050
ethyl 5-[(2-methylbenzoyl)amino]-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818643
ethyl 3-(3-methylphenyl)-4-oxo-5-(thiophene-2-carbonylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 16818733
ethyl 5-amino-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 71603592
ethyl 3-(3-methylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 16818689
ethyl 5-amino-3-[4-(methylamino)phenyl]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 71238798
5-amino-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carbohydrazide
CID 51040532
ethyl 3-(3-methoxyphenyl)-5-[(3-methylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819094
ethyl 3-(3-chlorophenyl)-5-[[2-(3-methylphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818977
ethyl 3-(3-methylphenyl)-5-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818738

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid?
The IUPAC name of 5-amino-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid (CID 123580805) is 5-amino-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid.
What is the SMILES notation for 5-amino-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid?
The canonical SMILES for 5-amino-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid is Cc1cccc(-n2nc(C(=O)O)c3csc(N)c3c2=O)c1.
What is the InChIKey of 5-amino-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid?
The InChIKey is XERNMYNYMRVXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c1-7-3-2-4-8(5-7)17-13(18)10-9(6-21-12(10)15)11(16-17)14(19)20/h2-6H,15H2,1H3,(H,19,20).
What are the key properties of 5-amino-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid?
5-amino-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid has a molecular weight of 301.33 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylic acid is sourced from PubChem (CID 123580805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).