2-[5-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile

C26H16N4OS — CID 102462534

IUPAC2-[5-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
SMILESCOc1ccc(-n2c(-c3ccccc3)ccc2-c2ccc(C(C#N)=C(C#N)C#N)s2)cc1
InChIInChI=1S/C26H16N4OS/c1-31-21-9-7-20(8-10-21)30-23(18-5-3-2-4-6-18)11-12-24(30)26-14-13-25(32-26)22(17-29)19(15-27)16-28/h2-14H,1H3
InChIKeyMYMFPLYOVFFSCS-UHFFFAOYSA-N
MW432.51 g/mol
LogP6.21
Rot. Bonds5

About 2-[5-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile

2-[5-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile (PubChem CID 102462534) has the molecular formula C26H16N4OS and a molecular weight of 432.51 g/mol. Its IUPAC name is 2-[5-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[5-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
PubChem CID102462534
Molecular FormulaC26H16N4OS
Molecular Weight432.51 g/mol
Exact Mass432.10
IUPAC Name2-[5-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
SMILESCOc1ccc(-n2c(-c3ccccc3)ccc2-c2ccc(C(C#N)=C(C#N)C#N)s2)cc1
InChIInChI=1S/C26H16N4OS/c1-31-21-9-7-20(8-10-21)30-23(18-5-3-2-4-6-18)11-12-24(30)26-14-13-25(32-26)22(17-29)19(15-27)16-28/h2-14H,1H3
InChIKeyMYMFPLYOVFFSCS-UHFFFAOYSA-N
XLogP6.21
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-Methoxy-4-(4-methylphenyl)-6-(2-thienyl)nicotinonitrile
CID 698201
4-(6-Methoxybenzo[d]thiazol-2-yl)benzonitrile
CID 25232190
6-Methoxy-2-[4-[2-methyl-5-(4-methylphenyl)pyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190782
5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-ylpyrrole
CID 2727365
1-(4-Methoxyphenyl)-5-phenyl-2,3-bis(2-thienyl)pyrrole
CID 395531
4-[3,3,4,4,5,5-Hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile
CID 102050411
4-[3,3,4,4,5,5-Hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile
CID 102084911
2-[5-[5-(4-Fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
CID 102462535
2-{[3-cyano-6-(thiophen-2-yl)pyridin-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 1266313
2-[(2-Phenoxyethyl)sulfanyl]-6-(thiophen-2-yl)pyridine-3-carbonitrile
CID 1934736
4-(3-Fluorophenyl)-2-[(3-phenoxypropyl)sulfanyl]-6-(thiophen-2-yl)pyridine-3-carbonitrile
CID 1821547
4-(4-Fluorophenyl)-2-(2-phenoxyethylsulfanyl)-6-thiophen-2-ylpyridine-3-carbonitrile
CID 1841483

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[5-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile (CID 102462534) is 2-[5-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[5-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[5-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile is COc1ccc(-n2c(-c3ccccc3)ccc2-c2ccc(C(C#N)=C(C#N)C#N)s2)cc1.
What is the InChIKey of 2-[5-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
The InChIKey is MYMFPLYOVFFSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N4OS/c1-31-21-9-7-20(8-10-21)30-23(18-5-3-2-4-6-18)11-12-24(30)26-14-13-25(32-26)22(17-29)19(15-27)16-28/h2-14H,1H3.
What are the key properties of 2-[5-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile?
2-[5-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile has a molecular weight of 432.51 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 102462534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).