2-[2,6-bis[(E)-2-thiophen-2-ylethenyl]pyran-4-ylidene]propanedinitrile

C20H12N2OS2 — CID 101087476

IUPAC2-[2,6-bis[(E)-2-thiophen-2-ylethenyl]pyran-4-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C=C(/C=C/c2cccs2)OC(/C=C/c2cccs2)=C1
InChIInChI=1S/C20H12N2OS2/c21-13-16(14-22)15-11-17(5-7-19-3-1-9-24-19)23-18(12-15)6-8-20-4-2-10-25-20/h1-12H/b7-5+,8-6+
InChIKeyXLMJYERBVSWIPZ-KQQUZDAGSA-N
MW360.46 g/mol
LogP5.68
Rot. Bonds4

About 2-[2,6-bis[(E)-2-thiophen-2-ylethenyl]pyran-4-ylidene]propanedinitrile

2-[2,6-bis[(E)-2-thiophen-2-ylethenyl]pyran-4-ylidene]propanedinitrile (PubChem CID 101087476) has the molecular formula C20H12N2OS2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-[2,6-bis[(E)-2-thiophen-2-ylethenyl]pyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2,6-bis[(E)-2-thiophen-2-ylethenyl]pyran-4-ylidene]propanedinitrile
PubChem CID101087476
Molecular FormulaC20H12N2OS2
Molecular Weight360.46 g/mol
Exact Mass360.04
IUPAC Name2-[2,6-bis[(E)-2-thiophen-2-ylethenyl]pyran-4-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C=C(/C=C/c2cccs2)OC(/C=C/c2cccs2)=C1
InChIInChI=1S/C20H12N2OS2/c21-13-16(14-22)15-11-17(5-7-19-3-1-9-24-19)23-18(12-15)6-8-20-4-2-10-25-20/h1-12H/b7-5+,8-6+
InChIKeyXLMJYERBVSWIPZ-KQQUZDAGSA-N
XLogP5.68
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.46
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(E)-2-(1-benzofuran-2-yl)ethenyl]-6-[(E)-2-(4-thiophen-2-ylphenyl)ethenyl]pyran-4-ylidene]propanedinitrile
CID 169082170
2-[2,6-bis[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile
CID 168873350
disodium;2-[(E)-2-[4-(dicyanomethylidene)-6-[(E)-2-(2-sulfonatophenyl)ethenyl]pyran-2-yl]ethenyl]benzenesulfonate
CID 44602789
2-[2,6-bis[(E)-2-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 11961079
2-[2-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 86637633
(E)-2-thiophen-2-ylethenol
CID 89297537
2-[2-[(E)-2-[2-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 87348175
2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 91995005
2-[2-tert-butyl-6-[(E)-2-(8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)ethenyl]pyran-4-ylidene]propanedinitrile
CID 171441412
4-thiophen-2-ylbut-3-enenitrile
CID 170799049
2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile
CID 632530
(Z)-2-cyano-3-thiophen-2-ylprop-2-enethioamide
CID 679428

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis[(E)-2-thiophen-2-ylethenyl]pyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2,6-bis[(E)-2-thiophen-2-ylethenyl]pyran-4-ylidene]propanedinitrile (CID 101087476) is 2-[2,6-bis[(E)-2-thiophen-2-ylethenyl]pyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2,6-bis[(E)-2-thiophen-2-ylethenyl]pyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2,6-bis[(E)-2-thiophen-2-ylethenyl]pyran-4-ylidene]propanedinitrile is N#CC(C#N)=C1C=C(/C=C/c2cccs2)OC(/C=C/c2cccs2)=C1.
What is the InChIKey of 2-[2,6-bis[(E)-2-thiophen-2-ylethenyl]pyran-4-ylidene]propanedinitrile?
The InChIKey is XLMJYERBVSWIPZ-KQQUZDAGSA-N. The full InChI is InChI=1S/C20H12N2OS2/c21-13-16(14-22)15-11-17(5-7-19-3-1-9-24-19)23-18(12-15)6-8-20-4-2-10-25-20/h1-12H/b7-5+,8-6+.
What are the key properties of 2-[2,6-bis[(E)-2-thiophen-2-ylethenyl]pyran-4-ylidene]propanedinitrile?
2-[2,6-bis[(E)-2-thiophen-2-ylethenyl]pyran-4-ylidene]propanedinitrile has a molecular weight of 360.46 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis[(E)-2-thiophen-2-ylethenyl]pyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 101087476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).