2-[[2-[5-(1-benzothiophen-2-yl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-3-yl]methylidene]propanedinitrile

C27H17N3OS2 — CID 139839932

IUPAC2-[[2-[5-(1-benzothiophen-2-yl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-3-yl]methylidene]propanedinitrile
SMILESCOc1ccc(-n2c(-c3cc4ccccc4s3)ccc2-c2sccc2C=C(C#N)C#N)cc1
InChIInChI=1S/C27H17N3OS2/c1-31-22-8-6-21(7-9-22)30-23(26-15-19-4-2-3-5-25(19)33-26)10-11-24(30)27-20(12-13-32-27)14-18(16-28)17-29/h2-15H,1H3
InChIKeyAOMYMRADKUKEAM-UHFFFAOYSA-N
MW463.59 g/mol
LogP7.53
Rot. Bonds5

About 2-[[2-[5-(1-benzothiophen-2-yl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-3-yl]methylidene]propanedinitrile

2-[[2-[5-(1-benzothiophen-2-yl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-3-yl]methylidene]propanedinitrile (PubChem CID 139839932) has the molecular formula C27H17N3OS2 and a molecular weight of 463.59 g/mol. Its IUPAC name is 2-[[2-[5-(1-benzothiophen-2-yl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-3-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-[5-(1-benzothiophen-2-yl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-3-yl]methylidene]propanedinitrile
PubChem CID139839932
Molecular FormulaC27H17N3OS2
Molecular Weight463.59 g/mol
Exact Mass463.08
IUPAC Name2-[[2-[5-(1-benzothiophen-2-yl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-3-yl]methylidene]propanedinitrile
SMILESCOc1ccc(-n2c(-c3cc4ccccc4s3)ccc2-c2sccc2C=C(C#N)C#N)cc1
InChIInChI=1S/C27H17N3OS2/c1-31-22-8-6-21(7-9-22)30-23(26-15-19-4-2-3-5-25(19)33-26)10-11-24(30)27-20(12-13-32-27)14-18(16-28)17-29/h2-15H,1H3
InChIKeyAOMYMRADKUKEAM-UHFFFAOYSA-N
XLogP7.53
TPSA61.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 57.53
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-[[5-[7-Tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 118713194
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
2-[5-[5-(4-Fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
CID 102462535
4-[3,3,4,4,5,5-Hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbonitrile
CID 72793434
6-[6-Fluoro-5-methoxy-2-(thiophen-3-yl)indol-1-ylmethyl]pyridine-2-carbonitrile
CID 86707938
3-[3,3,4,4,5,5-Hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbonitrile
CID 139615763
2-[[4-[3,3,4,4,5,5-Hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]methylidene]propanedinitrile
CID 141754806
10H-10-(4-Methoxyphenyl)-benzo[4,5]thieno[3,2-b]indole
CID 71481552
2-Phenyl-1-(4-methoxyphenyl)-5-(5-(tricyanoethenyl)-2-thienyl)pyrrole
CID 102462534
6-(4-Methoxyphenyl)-4-methyl-5-phenylthieno[2,3-c]pyrrole
CID 178251603
4-Methyl-6-phenyl-5-(4-phenylmethoxyphenyl)thieno[2,3-c]pyrrole
CID 178251604

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-(1-benzothiophen-2-yl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-3-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-[5-(1-benzothiophen-2-yl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-3-yl]methylidene]propanedinitrile (CID 139839932) is 2-[[2-[5-(1-benzothiophen-2-yl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-3-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-[5-(1-benzothiophen-2-yl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-3-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-[5-(1-benzothiophen-2-yl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-3-yl]methylidene]propanedinitrile is COc1ccc(-n2c(-c3cc4ccccc4s3)ccc2-c2sccc2C=C(C#N)C#N)cc1.
What is the InChIKey of 2-[[2-[5-(1-benzothiophen-2-yl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-3-yl]methylidene]propanedinitrile?
The InChIKey is AOMYMRADKUKEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N3OS2/c1-31-22-8-6-21(7-9-22)30-23(26-15-19-4-2-3-5-25(19)33-26)10-11-24(30)27-20(12-13-32-27)14-18(16-28)17-29/h2-15H,1H3.
What are the key properties of 2-[[2-[5-(1-benzothiophen-2-yl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-3-yl]methylidene]propanedinitrile?
2-[[2-[5-(1-benzothiophen-2-yl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-3-yl]methylidene]propanedinitrile has a molecular weight of 463.59 g/mol, XLogP of 7.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-(1-benzothiophen-2-yl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-3-yl]methylidene]propanedinitrile is sourced from PubChem (CID 139839932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).