6-(4-bromophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-phenylpyridine-3-carbonitrile

C24H21BrN2OS — CID 3613815

IUPAC6-(4-bromophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-phenylpyridine-3-carbonitrile
SMILESCC(C)(C)C(=O)CSc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C24H21BrN2OS/c1-24(2,3)22(28)15-29-23-20(14-26)19(16-7-5-4-6-8-16)13-21(27-23)17-9-11-18(25)12-10-17/h4-13H,15H2,1-3H3
InChIKeyPNHZEWGVVCJONU-UHFFFAOYSA-N
MW465.42 g/mol
LogP6.76
Rot. Bonds5

About 6-(4-bromophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-phenylpyridine-3-carbonitrile

6-(4-bromophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-phenylpyridine-3-carbonitrile (PubChem CID 3613815) has the molecular formula C24H21BrN2OS and a molecular weight of 465.42 g/mol. Its IUPAC name is 6-(4-bromophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-bromophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-phenylpyridine-3-carbonitrile
PubChem CID3613815
Molecular FormulaC24H21BrN2OS
Molecular Weight465.42 g/mol
Exact Mass464.06
IUPAC Name6-(4-bromophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-phenylpyridine-3-carbonitrile
SMILESCC(C)(C)C(=O)CSc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C24H21BrN2OS/c1-24(2,3)22(28)15-29-23-20(14-26)19(16-7-5-4-6-8-16)13-21(27-23)17-9-11-18(25)12-10-17/h4-13H,15H2,1-3H3
InChIKeyPNHZEWGVVCJONU-UHFFFAOYSA-N
XLogP6.76
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.42
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-phenylpyridine-3-carbonitrile?
The IUPAC name of 6-(4-bromophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-phenylpyridine-3-carbonitrile (CID 3613815) is 6-(4-bromophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-bromophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-phenylpyridine-3-carbonitrile?
The canonical SMILES for 6-(4-bromophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-phenylpyridine-3-carbonitrile is CC(C)(C)C(=O)CSc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N.
What is the InChIKey of 6-(4-bromophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-phenylpyridine-3-carbonitrile?
The InChIKey is PNHZEWGVVCJONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2OS/c1-24(2,3)22(28)15-29-23-20(14-26)19(16-7-5-4-6-8-16)13-21(27-23)17-9-11-18(25)12-10-17/h4-13H,15H2,1-3H3.
What are the key properties of 6-(4-bromophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-phenylpyridine-3-carbonitrile?
6-(4-bromophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-phenylpyridine-3-carbonitrile has a molecular weight of 465.42 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 3613815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).