2-[2-[(E)-2-(1-benzofuran-2-yl)ethenyl]-6-[(E)-2-(4-thiophen-2-ylphenyl)ethenyl]pyran-4-ylidene]propanedinitrile

C30H18N2O2S — CID 169082170

IUPAC2-[2-[(E)-2-(1-benzofuran-2-yl)ethenyl]-6-[(E)-2-(4-thiophen-2-ylphenyl)ethenyl]pyran-4-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C=C(/C=C/c2ccc(-c3cccs3)cc2)OC(/C=C/c2cc3ccccc3o2)=C1
InChIInChI=1S/C30H18N2O2S/c31-19-25(20-32)24-17-26(12-9-21-7-10-22(11-8-21)30-6-3-15-35-30)33-27(18-24)13-14-28-16-23-4-1-2-5-29(23)34-28/h1-18H/b12-9+,14-13+
InChIKeySQZMWXKAKWCFMR-KAQIVPQOSA-N
MW470.55 g/mol
LogP8.03
Rot. Bonds5

About 2-[2-[(E)-2-(1-benzofuran-2-yl)ethenyl]-6-[(E)-2-(4-thiophen-2-ylphenyl)ethenyl]pyran-4-ylidene]propanedinitrile

2-[2-[(E)-2-(1-benzofuran-2-yl)ethenyl]-6-[(E)-2-(4-thiophen-2-ylphenyl)ethenyl]pyran-4-ylidene]propanedinitrile (PubChem CID 169082170) has the molecular formula C30H18N2O2S and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-[2-[(E)-2-(1-benzofuran-2-yl)ethenyl]-6-[(E)-2-(4-thiophen-2-ylphenyl)ethenyl]pyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[(E)-2-(1-benzofuran-2-yl)ethenyl]-6-[(E)-2-(4-thiophen-2-ylphenyl)ethenyl]pyran-4-ylidene]propanedinitrile
PubChem CID169082170
Molecular FormulaC30H18N2O2S
Molecular Weight470.55 g/mol
Exact Mass470.11
IUPAC Name2-[2-[(E)-2-(1-benzofuran-2-yl)ethenyl]-6-[(E)-2-(4-thiophen-2-ylphenyl)ethenyl]pyran-4-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C=C(/C=C/c2ccc(-c3cccs3)cc2)OC(/C=C/c2cc3ccccc3o2)=C1
InChIInChI=1S/C30H18N2O2S/c31-19-25(20-32)24-17-26(12-9-21-7-10-22(11-8-21)30-6-3-15-35-30)33-27(18-24)13-14-28-16-23-4-1-2-5-29(23)34-28/h1-18H/b12-9+,14-13+
InChIKeySQZMWXKAKWCFMR-KAQIVPQOSA-N
XLogP8.03
TPSA69.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 58.03
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-[2,6-bis[(E)-2-thiophen-2-ylethenyl]pyran-4-ylidene]propanedinitrile
CID 101087476
2-[2,6-bis[(E)-2-[4-(N-(4-bromophenyl)anilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 102468803
2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 91995005
2-[4-[(E)-2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole;1,4-bis[(E)-2-[4-(2-phenylethynyl)phenyl]ethenyl]benzene;5-methyl-2-[4-[(E)-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole;1-methyl-4-[4-[(E)-2-[4-(4-methylphenyl)phenyl]ethenyl]phenyl]benzene;2-methyl-5-[4-[(E)-2-[4-[(E)-2-[4-(5-methylthiophen-2-yl)phenyl]ethenyl]phenyl]ethenyl]phenyl]thiophene;1-phenyl-4-[(E)-2-(4-phenylphenyl)ethenyl]benzene;2-[4-[(E)-2-[4-[(E)-2-(4-thiophen-2-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]thiophene
CID 158043907
(E)-3-(1-benzofuran-2-yl)-2-methylprop-2-enenitrile
CID 18339198
2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 87508126
2-[2-phenyl-6-[2-[4-(3-phenyl-5-pyren-1-yl-3,4-dihydropyrazol-2-yl)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 73446800
2-[2-tert-butyl-6-(2-quinolin-6-ylethenyl)pyran-4-ylidene]propanedinitrile
CID 175008773
2-[2-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-methoxyphenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 90194284
2-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-1-benzofuran
CID 88836846
2-[2-(4-aminophenyl)ethenyl]-1-benzofuran-5-ol
CID 67169332
2-(1,1-dioxo-2-phenyl-6-thiophen-2-ylthiopyran-4-ylidene)propanedinitrile
CID 10020784

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(1-benzofuran-2-yl)ethenyl]-6-[(E)-2-(4-thiophen-2-ylphenyl)ethenyl]pyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-[(E)-2-(1-benzofuran-2-yl)ethenyl]-6-[(E)-2-(4-thiophen-2-ylphenyl)ethenyl]pyran-4-ylidene]propanedinitrile (CID 169082170) is 2-[2-[(E)-2-(1-benzofuran-2-yl)ethenyl]-6-[(E)-2-(4-thiophen-2-ylphenyl)ethenyl]pyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[(E)-2-(1-benzofuran-2-yl)ethenyl]-6-[(E)-2-(4-thiophen-2-ylphenyl)ethenyl]pyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-[(E)-2-(1-benzofuran-2-yl)ethenyl]-6-[(E)-2-(4-thiophen-2-ylphenyl)ethenyl]pyran-4-ylidene]propanedinitrile is N#CC(C#N)=C1C=C(/C=C/c2ccc(-c3cccs3)cc2)OC(/C=C/c2cc3ccccc3o2)=C1.
What is the InChIKey of 2-[2-[(E)-2-(1-benzofuran-2-yl)ethenyl]-6-[(E)-2-(4-thiophen-2-ylphenyl)ethenyl]pyran-4-ylidene]propanedinitrile?
The InChIKey is SQZMWXKAKWCFMR-KAQIVPQOSA-N. The full InChI is InChI=1S/C30H18N2O2S/c31-19-25(20-32)24-17-26(12-9-21-7-10-22(11-8-21)30-6-3-15-35-30)33-27(18-24)13-14-28-16-23-4-1-2-5-29(23)34-28/h1-18H/b12-9+,14-13+.
What are the key properties of 2-[2-[(E)-2-(1-benzofuran-2-yl)ethenyl]-6-[(E)-2-(4-thiophen-2-ylphenyl)ethenyl]pyran-4-ylidene]propanedinitrile?
2-[2-[(E)-2-(1-benzofuran-2-yl)ethenyl]-6-[(E)-2-(4-thiophen-2-ylphenyl)ethenyl]pyran-4-ylidene]propanedinitrile has a molecular weight of 470.55 g/mol, XLogP of 8.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(1-benzofuran-2-yl)ethenyl]-6-[(E)-2-(4-thiophen-2-ylphenyl)ethenyl]pyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 169082170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).