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

C27H28N2OS — CID 145351634

IUPACethane;2-[(4-methylphenoxy)methyl]thiophene-3-carbonitrile;3-(4-methylphenyl)pyridine
SMILESCC.Cc1ccc(-c2cccnc2)cc1.Cc1ccc(OCc2sccc2C#N)cc1
InChIInChI=1S/C13H11NOS.C12H11N.C2H6/c1-10-2-4-12(5-3-10)15-9-13-11(8-14)6-7-16-13;1-10-4-6-11(7-5-10)12-3-2-8-13-9-12;1-2/h2-7H,9H2,1H3;2-9H,1H3;1-2H3
InChIKeyFEJRCZWOHISLHM-UHFFFAOYSA-N
MW428.60 g/mol
LogP7.59
Rot. Bonds4

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

ethane;2-[(4-methylphenoxy)methyl]thiophene-3-carbonitrile;3-(4-methylphenyl)pyridine (PubChem CID 145351634) has the molecular formula C27H28N2OS and a molecular weight of 428.60 g/mol. Its IUPAC name is ethane;2-[(4-methylphenoxy)methyl]thiophene-3-carbonitrile;3-(4-methylphenyl)pyridine.

Molecular Properties

Compound Nameethane;2-[(4-methylphenoxy)methyl]thiophene-3-carbonitrile;3-(4-methylphenyl)pyridine
PubChem CID145351634
Molecular FormulaC27H28N2OS
Molecular Weight428.60 g/mol
Exact Mass428.19
IUPAC Nameethane;2-[(4-methylphenoxy)methyl]thiophene-3-carbonitrile;3-(4-methylphenyl)pyridine
SMILESCC.Cc1ccc(-c2cccnc2)cc1.Cc1ccc(OCc2sccc2C#N)cc1
InChIInChI=1S/C13H11NOS.C12H11N.C2H6/c1-10-2-4-12(5-3-10)15-9-13-11(8-14)6-7-16-13;1-10-4-6-11(7-5-10)12-3-2-8-13-9-12;1-2/h2-7H,9H2,1H3;2-9H,1H3;1-2H3
InChIKeyFEJRCZWOHISLHM-UHFFFAOYSA-N
XLogP7.59
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Lubabegron
CID 60085980
{4-Methoxy-2-[(2-pyridinylthio)methyl]benzylidene}malononitrile
CID 873338
2-Methoxy-5-[5-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]pyridine
CID 44202207
4-[(S)-2-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-thiophen-3-yl-ethyl]-pyridine
CID 44281936
5-[[(4-Methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile
CID 71682939
7-(1-benzothiophen-3-yl)-9-methyl-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180288
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
7-(1-benzothiophen-3-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180285
4-[5-(Piperidin-4-ylmethoxy)-2-thiophen-3-yl-3-pyridinyl]benzonitrile
CID 127028663
2-Methoxy-5-(3-methyl-thiophen-2-yl)-pyridine
CID 11206520

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(4-methylphenoxy)methyl]thiophene-3-carbonitrile;3-(4-methylphenyl)pyridine?
The IUPAC name of ethane;2-[(4-methylphenoxy)methyl]thiophene-3-carbonitrile;3-(4-methylphenyl)pyridine (CID 145351634) is ethane;2-[(4-methylphenoxy)methyl]thiophene-3-carbonitrile;3-(4-methylphenyl)pyridine.
What is the SMILES notation for ethane;2-[(4-methylphenoxy)methyl]thiophene-3-carbonitrile;3-(4-methylphenyl)pyridine?
The canonical SMILES for ethane;2-[(4-methylphenoxy)methyl]thiophene-3-carbonitrile;3-(4-methylphenyl)pyridine is CC.Cc1ccc(-c2cccnc2)cc1.Cc1ccc(OCc2sccc2C#N)cc1.
What is the InChIKey of ethane;2-[(4-methylphenoxy)methyl]thiophene-3-carbonitrile;3-(4-methylphenyl)pyridine?
The InChIKey is FEJRCZWOHISLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NOS.C12H11N.C2H6/c1-10-2-4-12(5-3-10)15-9-13-11(8-14)6-7-16-13;1-10-4-6-11(7-5-10)12-3-2-8-13-9-12;1-2/h2-7H,9H2,1H3;2-9H,1H3;1-2H3.
What are the key properties of ethane;2-[(4-methylphenoxy)methyl]thiophene-3-carbonitrile;3-(4-methylphenyl)pyridine?
ethane;2-[(4-methylphenoxy)methyl]thiophene-3-carbonitrile;3-(4-methylphenyl)pyridine has a molecular weight of 428.60 g/mol, XLogP of 7.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(4-methylphenoxy)methyl]thiophene-3-carbonitrile;3-(4-methylphenyl)pyridine is sourced from PubChem (CID 145351634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).