2-[[5-[1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]methylidene]propanedinitrile

C23H15N3OS2 — CID 18329401

IUPAC2-[[5-[1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]methylidene]propanedinitrile
SMILESCOc1ccc(-n2c(-c3cccs3)ccc2-c2ccc(C=C(C#N)C#N)s2)cc1
InChIInChI=1S/C23H15N3OS2/c1-27-18-6-4-17(5-7-18)26-20(22-3-2-12-28-22)9-10-21(26)23-11-8-19(29-23)13-16(14-24)15-25/h2-13H,1H3
InChIKeyDANRREMCTRXRQA-UHFFFAOYSA-N
MW413.53 g/mol
LogP6.37
Rot. Bonds5

About 2-[[5-[1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]methylidene]propanedinitrile

2-[[5-[1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 18329401) has the molecular formula C23H15N3OS2 and a molecular weight of 413.53 g/mol. Its IUPAC name is 2-[[5-[1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]methylidene]propanedinitrile
PubChem CID18329401
Molecular FormulaC23H15N3OS2
Molecular Weight413.53 g/mol
Exact Mass413.07
IUPAC Name2-[[5-[1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]methylidene]propanedinitrile
SMILESCOc1ccc(-n2c(-c3cccs3)ccc2-c2ccc(C=C(C#N)C#N)s2)cc1
InChIInChI=1S/C23H15N3OS2/c1-27-18-6-4-17(5-7-18)26-20(22-3-2-12-28-22)9-10-21(26)23-11-8-19(29-23)13-16(14-24)15-25/h2-13H,1H3
InChIKeyDANRREMCTRXRQA-UHFFFAOYSA-N
XLogP6.37
TPSA61.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.53
LogP ≤ 56.37
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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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]methylidene]propanedinitrile (CID 18329401) is 2-[[5-[1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]methylidene]propanedinitrile is COc1ccc(-n2c(-c3cccs3)ccc2-c2ccc(C=C(C#N)C#N)s2)cc1.
What is the InChIKey of 2-[[5-[1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
The InChIKey is DANRREMCTRXRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3OS2/c1-27-18-6-4-17(5-7-18)26-20(22-3-2-12-28-22)9-10-21(26)23-11-8-19(29-23)13-16(14-24)15-25/h2-13H,1H3.
What are the key properties of 2-[[5-[1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
2-[[5-[1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 413.53 g/mol, XLogP of 6.37, 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-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 18329401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).