6-benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one

C29H28N2OS — CID 143692741

IUPAC6-benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one
SMILESO=c1ccc(C(c2ccccc2)c2ccccc2)nn1CCSc1cccc(C2CCC2)c1
InChIInChI=1S/C29H28N2OS/c32-28-18-17-27(29(23-9-3-1-4-10-23)24-11-5-2-6-12-24)30-31(28)19-20-33-26-16-8-15-25(21-26)22-13-7-14-22/h1-6,8-12,15-18,21-22,29H,7,13-14,19-20H2
InChIKeyYKEXCSXBTTVFGO-UHFFFAOYSA-N
MW452.62 g/mol
LogP6.48
Rot. Bonds8

About 6-benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one

6-benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one (PubChem CID 143692741) has the molecular formula C29H28N2OS and a molecular weight of 452.62 g/mol. Its IUPAC name is 6-benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one.

Molecular Properties

Compound Name6-benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one
PubChem CID143692741
Molecular FormulaC29H28N2OS
Molecular Weight452.62 g/mol
Exact Mass452.19
IUPAC Name6-benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one
SMILESO=c1ccc(C(c2ccccc2)c2ccccc2)nn1CCSc1cccc(C2CCC2)c1
InChIInChI=1S/C29H28N2OS/c32-28-18-17-27(29(23-9-3-1-4-10-23)24-11-5-2-6-12-24)30-31(28)19-20-33-26-16-8-15-25(21-26)22-13-7-14-22/h1-6,8-12,15-18,21-22,29H,7,13-14,19-20H2
InChIKeyYKEXCSXBTTVFGO-UHFFFAOYSA-N
XLogP6.48
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one?
The IUPAC name of 6-benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one (CID 143692741) is 6-benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one.
What is the SMILES notation for 6-benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one?
The canonical SMILES for 6-benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one is O=c1ccc(C(c2ccccc2)c2ccccc2)nn1CCSc1cccc(C2CCC2)c1.
What is the InChIKey of 6-benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one?
The InChIKey is YKEXCSXBTTVFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2OS/c32-28-18-17-27(29(23-9-3-1-4-10-23)24-11-5-2-6-12-24)30-31(28)19-20-33-26-16-8-15-25(21-26)22-13-7-14-22/h1-6,8-12,15-18,21-22,29H,7,13-14,19-20H2.
What are the key properties of 6-benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one?
6-benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one has a molecular weight of 452.62 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzhydryl-2-[2-(3-cyclobutylphenyl)sulfanylethyl]pyridazin-3-one is sourced from PubChem (CID 143692741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).