7-(5,6-diphenylpyridazin-3-yl)sulfanylheptanoic acid

C23H24N2O2S — CID 10949227

IUPAC7-(5,6-diphenylpyridazin-3-yl)sulfanylheptanoic acid
SMILESO=C(O)CCCCCCSc1cc(-c2ccccc2)c(-c2ccccc2)nn1
InChIInChI=1S/C23H24N2O2S/c26-22(27)15-9-1-2-10-16-28-21-17-20(18-11-5-3-6-12-18)23(25-24-21)19-13-7-4-8-14-19/h3-8,11-14,17H,1-2,9-10,15-16H2,(H,26,27)
InChIKeyYIKUVKQQDOPHJY-UHFFFAOYSA-N
MW392.52 g/mol
LogP5.94
Rot. Bonds10

About 7-(5,6-diphenylpyridazin-3-yl)sulfanylheptanoic acid

7-(5,6-diphenylpyridazin-3-yl)sulfanylheptanoic acid (PubChem CID 10949227) has the molecular formula C23H24N2O2S and a molecular weight of 392.52 g/mol. Its IUPAC name is 7-(5,6-diphenylpyridazin-3-yl)sulfanylheptanoic acid.

Molecular Properties

Compound Name7-(5,6-diphenylpyridazin-3-yl)sulfanylheptanoic acid
PubChem CID10949227
Molecular FormulaC23H24N2O2S
Molecular Weight392.52 g/mol
Exact Mass392.16
IUPAC Name7-(5,6-diphenylpyridazin-3-yl)sulfanylheptanoic acid
SMILESO=C(O)CCCCCCSc1cc(-c2ccccc2)c(-c2ccccc2)nn1
InChIInChI=1S/C23H24N2O2S/c26-22(27)15-9-1-2-10-16-28-21-17-20(18-11-5-3-6-12-18)23(25-24-21)19-13-7-4-8-14-19/h3-8,11-14,17H,1-2,9-10,15-16H2,(H,26,27)
InChIKeyYIKUVKQQDOPHJY-UHFFFAOYSA-N
XLogP5.94
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid
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17-[2-(3-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid
CID 18796014
7-(4,5-diphenyltriazol-2-yl)heptanoic acid
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8-(4,5-diphenyltriazol-1-yl)octanoic acid
CID 22916407
9-(2-oxo-4,5-diphenylpyrimidin-1-yl)nonanoic acid
CID 10250660
1,1'-biphenyl;decanedioic acid;hydrazine
CID 159076350
7-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]heptanamide
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9-pyridin-4-ylsulfanylnonanoic acid
CID 139664242

Frequently Asked Questions

What is the IUPAC name of 7-(5,6-diphenylpyridazin-3-yl)sulfanylheptanoic acid?
The IUPAC name of 7-(5,6-diphenylpyridazin-3-yl)sulfanylheptanoic acid (CID 10949227) is 7-(5,6-diphenylpyridazin-3-yl)sulfanylheptanoic acid.
What is the SMILES notation for 7-(5,6-diphenylpyridazin-3-yl)sulfanylheptanoic acid?
The canonical SMILES for 7-(5,6-diphenylpyridazin-3-yl)sulfanylheptanoic acid is O=C(O)CCCCCCSc1cc(-c2ccccc2)c(-c2ccccc2)nn1.
What is the InChIKey of 7-(5,6-diphenylpyridazin-3-yl)sulfanylheptanoic acid?
The InChIKey is YIKUVKQQDOPHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S/c26-22(27)15-9-1-2-10-16-28-21-17-20(18-11-5-3-6-12-18)23(25-24-21)19-13-7-4-8-14-19/h3-8,11-14,17H,1-2,9-10,15-16H2,(H,26,27).
What are the key properties of 7-(5,6-diphenylpyridazin-3-yl)sulfanylheptanoic acid?
7-(5,6-diphenylpyridazin-3-yl)sulfanylheptanoic acid has a molecular weight of 392.52 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5,6-diphenylpyridazin-3-yl)sulfanylheptanoic acid is sourced from PubChem (CID 10949227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).