3-(4-butan-2-ylphenyl)pyridine;ethane;2-[(4-methylphenoxy)methyl]thiophene-3-carbonitrile

C30H34N2OS — CID 145351615

IUPAC3-(4-butan-2-ylphenyl)pyridine;ethane;2-[(4-methylphenoxy)methyl]thiophene-3-carbonitrile
SMILESCC.CCC(C)c1ccc(-c2cccnc2)cc1.Cc1ccc(OCc2sccc2C#N)cc1
InChIInChI=1S/C15H17N.C13H11NOS.C2H6/c1-3-12(2)13-6-8-14(9-7-13)15-5-4-10-16-11-15;1-10-2-4-12(5-3-10)15-9-13-11(8-14)6-7-16-13;1-2/h4-12H,3H2,1-2H3;2-7H,9H2,1H3;1-2H3
InChIKeyDEXOHAKQEPQLFD-UHFFFAOYSA-N
MW470.68 g/mol
LogP8.80
Rot. Bonds6

About 3-(4-butan-2-ylphenyl)pyridine;ethane;2-[(4-methylphenoxy)methyl]thiophene-3-carbonitrile

3-(4-butan-2-ylphenyl)pyridine;ethane;2-[(4-methylphenoxy)methyl]thiophene-3-carbonitrile (PubChem CID 145351615) has the molecular formula C30H34N2OS and a molecular weight of 470.68 g/mol. Its IUPAC name is 3-(4-butan-2-ylphenyl)pyridine;ethane;2-[(4-methylphenoxy)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name3-(4-butan-2-ylphenyl)pyridine;ethane;2-[(4-methylphenoxy)methyl]thiophene-3-carbonitrile
PubChem CID145351615
Molecular FormulaC30H34N2OS
Molecular Weight470.68 g/mol
Exact Mass470.24
IUPAC Name3-(4-butan-2-ylphenyl)pyridine;ethane;2-[(4-methylphenoxy)methyl]thiophene-3-carbonitrile
SMILESCC.CCC(C)c1ccc(-c2cccnc2)cc1.Cc1ccc(OCc2sccc2C#N)cc1
InChIInChI=1S/C15H17N.C13H11NOS.C2H6/c1-3-12(2)13-6-8-14(9-7-13)15-5-4-10-16-11-15;1-10-2-4-12(5-3-10)15-9-13-11(8-14)6-7-16-13;1-2/h4-12H,3H2,1-2H3;2-7H,9H2,1H3;1-2H3
InChIKeyDEXOHAKQEPQLFD-UHFFFAOYSA-N
XLogP8.80
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.68
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Lubabegron
CID 60085980
4-[(S)-2-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-thiophen-3-yl-ethyl]-pyridine
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5-[[(4-Methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile
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3-[(4-Methoxyphenyl)-phenylsulfanylmethyl]pyridine
CID 12191573
4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]pyridine
CID 44202249
3-[(4-Methoxyphenyl)-(2-methylphenyl)sulfanylmethyl]pyridine
CID 45269415
4-[5-(Piperidin-4-ylmethoxy)-2-thiophen-3-yl-3-pyridinyl]benzonitrile
CID 127028663
US10941138, Example 74
CID 135145373
3-[(4-Methoxyphenyl)-(4-methylphenyl)sulfanylmethyl]pyridine
CID 45267681
2-[(4-Methoxyphenyl)-thiophen-2-ylmethyl]pyridine
CID 162658063
4-[2-[4-[[5-(Trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]benzonitrile
CID 2742369
2-[4-[2-[[2-Hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile
CID 10124464

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylphenyl)pyridine;ethane;2-[(4-methylphenoxy)methyl]thiophene-3-carbonitrile?
The IUPAC name of 3-(4-butan-2-ylphenyl)pyridine;ethane;2-[(4-methylphenoxy)methyl]thiophene-3-carbonitrile (CID 145351615) is 3-(4-butan-2-ylphenyl)pyridine;ethane;2-[(4-methylphenoxy)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 3-(4-butan-2-ylphenyl)pyridine;ethane;2-[(4-methylphenoxy)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 3-(4-butan-2-ylphenyl)pyridine;ethane;2-[(4-methylphenoxy)methyl]thiophene-3-carbonitrile is CC.CCC(C)c1ccc(-c2cccnc2)cc1.Cc1ccc(OCc2sccc2C#N)cc1.
What is the InChIKey of 3-(4-butan-2-ylphenyl)pyridine;ethane;2-[(4-methylphenoxy)methyl]thiophene-3-carbonitrile?
The InChIKey is DEXOHAKQEPQLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N.C13H11NOS.C2H6/c1-3-12(2)13-6-8-14(9-7-13)15-5-4-10-16-11-15;1-10-2-4-12(5-3-10)15-9-13-11(8-14)6-7-16-13;1-2/h4-12H,3H2,1-2H3;2-7H,9H2,1H3;1-2H3.
What are the key properties of 3-(4-butan-2-ylphenyl)pyridine;ethane;2-[(4-methylphenoxy)methyl]thiophene-3-carbonitrile?
3-(4-butan-2-ylphenyl)pyridine;ethane;2-[(4-methylphenoxy)methyl]thiophene-3-carbonitrile has a molecular weight of 470.68 g/mol, XLogP of 8.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylphenyl)pyridine;ethane;2-[(4-methylphenoxy)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 145351615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).