6-(2,4-dichlorophenyl)-1-(4-methylsulfanylphenyl)-4-oxopyridazine-3-carboxylic acid

C18H12Cl2N2O3S — CID 66875399

IUPAC6-(2,4-dichlorophenyl)-1-(4-methylsulfanylphenyl)-4-oxopyridazine-3-carboxylic acid
SMILESCSc1ccc(-n2nc(C(=O)O)c(=O)cc2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H12Cl2N2O3S/c1-26-12-5-3-11(4-6-12)22-15(9-16(23)17(21-22)18(24)25)13-7-2-10(19)8-14(13)20/h2-9H,1H3,(H,24,25)
InChIKeyPTUXXMRYSGHDIF-UHFFFAOYSA-N
MW407.28 g/mol
LogP4.63
Rot. Bonds4

About 6-(2,4-dichlorophenyl)-1-(4-methylsulfanylphenyl)-4-oxopyridazine-3-carboxylic acid

6-(2,4-dichlorophenyl)-1-(4-methylsulfanylphenyl)-4-oxopyridazine-3-carboxylic acid (PubChem CID 66875399) has the molecular formula C18H12Cl2N2O3S and a molecular weight of 407.28 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-1-(4-methylsulfanylphenyl)-4-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-(2,4-dichlorophenyl)-1-(4-methylsulfanylphenyl)-4-oxopyridazine-3-carboxylic acid
PubChem CID66875399
Molecular FormulaC18H12Cl2N2O3S
Molecular Weight407.28 g/mol
Exact Mass405.99
IUPAC Name6-(2,4-dichlorophenyl)-1-(4-methylsulfanylphenyl)-4-oxopyridazine-3-carboxylic acid
SMILESCSc1ccc(-n2nc(C(=O)O)c(=O)cc2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H12Cl2N2O3S/c1-26-12-5-3-11(4-6-12)22-15(9-16(23)17(21-22)18(24)25)13-7-2-10(19)8-14(13)20/h2-9H,1H3,(H,24,25)
InChIKeyPTUXXMRYSGHDIF-UHFFFAOYSA-N
XLogP4.63
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichlorophenyl)-1-(4-methylsulfanylphenyl)-4-oxopyridazine-3-carboxylic acid?
The IUPAC name of 6-(2,4-dichlorophenyl)-1-(4-methylsulfanylphenyl)-4-oxopyridazine-3-carboxylic acid (CID 66875399) is 6-(2,4-dichlorophenyl)-1-(4-methylsulfanylphenyl)-4-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 6-(2,4-dichlorophenyl)-1-(4-methylsulfanylphenyl)-4-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 6-(2,4-dichlorophenyl)-1-(4-methylsulfanylphenyl)-4-oxopyridazine-3-carboxylic acid is CSc1ccc(-n2nc(C(=O)O)c(=O)cc2-c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 6-(2,4-dichlorophenyl)-1-(4-methylsulfanylphenyl)-4-oxopyridazine-3-carboxylic acid?
The InChIKey is PTUXXMRYSGHDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N2O3S/c1-26-12-5-3-11(4-6-12)22-15(9-16(23)17(21-22)18(24)25)13-7-2-10(19)8-14(13)20/h2-9H,1H3,(H,24,25).
What are the key properties of 6-(2,4-dichlorophenyl)-1-(4-methylsulfanylphenyl)-4-oxopyridazine-3-carboxylic acid?
6-(2,4-dichlorophenyl)-1-(4-methylsulfanylphenyl)-4-oxopyridazine-3-carboxylic acid has a molecular weight of 407.28 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dichlorophenyl)-1-(4-methylsulfanylphenyl)-4-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 66875399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).