2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile

C32H32N2O3S — CID 3352624

IUPAC2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(O)COc3ccc(C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C32H32N2O3S/c1-32(2,3)24-12-16-27(17-13-24)37-20-25(35)21-38-31-29(19-33)28(22-8-6-5-7-9-22)18-30(34-31)23-10-14-26(36-4)15-11-23/h5-18,25,35H,20-21H2,1-4H3
InChIKeyAAAVMRIQDUKQRF-UHFFFAOYSA-N
MW524.69 g/mol
LogP7.13
Rot. Bonds9

About 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile

2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile (PubChem CID 3352624) has the molecular formula C32H32N2O3S and a molecular weight of 524.69 g/mol. Its IUPAC name is 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
PubChem CID3352624
Molecular FormulaC32H32N2O3S
Molecular Weight524.69 g/mol
Exact Mass524.21
IUPAC Name2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(O)COc3ccc(C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C32H32N2O3S/c1-32(2,3)24-12-16-27(17-13-24)37-20-25(35)21-38-31-29(19-33)28(22-8-6-5-7-9-22)18-30(34-31)23-10-14-26(36-4)15-11-23/h5-18,25,35H,20-21H2,1-4H3
InChIKeyAAAVMRIQDUKQRF-UHFFFAOYSA-N
XLogP7.13
TPSA75.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.69
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3354094
2-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3352499
2-[3-(4-chloroanilino)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3354217
2-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
CID 3355899
2-[[4-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3165607
2-(benzylsulfanylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3330687
2-[(4-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile
CID 3329563
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 2793102
2-(cyclohexylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3131140
2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3135084
2-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]sulfanyl-4-(4-methylphenyl)-6-phenylpyridine-3-carbonitrile
CID 1040571
6-(4-bromophenyl)-2-(3-butylsulfanyl-2-hydroxypropyl)sulfanyl-4-phenylpyridine-3-carbonitrile
CID 3348807

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile (CID 3352624) is 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile is COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(O)COc3ccc(C(C)(C)C)cc3)n2)cc1.
What is the InChIKey of 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?
The InChIKey is AAAVMRIQDUKQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O3S/c1-32(2,3)24-12-16-27(17-13-24)37-20-25(35)21-38-31-29(19-33)28(22-8-6-5-7-9-22)18-30(34-31)23-10-14-26(36-4)15-11-23/h5-18,25,35H,20-21H2,1-4H3.
What are the key properties of 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?
2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile has a molecular weight of 524.69 g/mol, XLogP of 7.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 3352624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).