2-[2-methyl-6-[(E)-2-(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)ethenyl]pyran-4-ylidene]propanedinitrile

C31H25N3O2S — CID 89336637

IUPAC2-[2-methyl-6-[(E)-2-(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)ethenyl]pyran-4-ylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(/C=C/c2sc(N3CCOCC3)c(-c3ccccc3)c2-c2ccccc2)O1
InChIInChI=1S/C31H25N3O2S/c1-22-18-25(26(20-32)21-33)19-27(36-22)12-13-28-29(23-8-4-2-5-9-23)30(24-10-6-3-7-11-24)31(37-28)34-14-16-35-17-15-34/h2-13,18-19H,14-17H2,1H3/b13-12+
InChIKeyYQWMAGUMYFJXAC-OUKQBFOZSA-N
MW503.63 g/mol
LogP7.09
Rot. Bonds5

About 2-[2-methyl-6-[(E)-2-(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)ethenyl]pyran-4-ylidene]propanedinitrile

2-[2-methyl-6-[(E)-2-(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)ethenyl]pyran-4-ylidene]propanedinitrile (PubChem CID 89336637) has the molecular formula C31H25N3O2S and a molecular weight of 503.63 g/mol. Its IUPAC name is 2-[2-methyl-6-[(E)-2-(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)ethenyl]pyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-methyl-6-[(E)-2-(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)ethenyl]pyran-4-ylidene]propanedinitrile
PubChem CID89336637
Molecular FormulaC31H25N3O2S
Molecular Weight503.63 g/mol
Exact Mass503.17
IUPAC Name2-[2-methyl-6-[(E)-2-(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)ethenyl]pyran-4-ylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(/C=C/c2sc(N3CCOCC3)c(-c3ccccc3)c2-c2ccccc2)O1
InChIInChI=1S/C31H25N3O2S/c1-22-18-25(26(20-32)21-33)19-27(36-22)12-13-28-29(23-8-4-2-5-9-23)30(24-10-6-3-7-11-24)31(37-28)34-14-16-35-17-15-34/h2-13,18-19H,14-17H2,1H3/b13-12+
InChIKeyYQWMAGUMYFJXAC-OUKQBFOZSA-N
XLogP7.09
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.63
LogP ≤ 57.09
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-[2-methyl-6-[(E)-2-(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)ethenyl]pyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-methyl-6-[(E)-2-(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)ethenyl]pyran-4-ylidene]propanedinitrile (CID 89336637) is 2-[2-methyl-6-[(E)-2-(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)ethenyl]pyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-methyl-6-[(E)-2-(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)ethenyl]pyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-methyl-6-[(E)-2-(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)ethenyl]pyran-4-ylidene]propanedinitrile is CC1=CC(=C(C#N)C#N)C=C(/C=C/c2sc(N3CCOCC3)c(-c3ccccc3)c2-c2ccccc2)O1.
What is the InChIKey of 2-[2-methyl-6-[(E)-2-(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)ethenyl]pyran-4-ylidene]propanedinitrile?
The InChIKey is YQWMAGUMYFJXAC-OUKQBFOZSA-N. The full InChI is InChI=1S/C31H25N3O2S/c1-22-18-25(26(20-32)21-33)19-27(36-22)12-13-28-29(23-8-4-2-5-9-23)30(24-10-6-3-7-11-24)31(37-28)34-14-16-35-17-15-34/h2-13,18-19H,14-17H2,1H3/b13-12+.
What are the key properties of 2-[2-methyl-6-[(E)-2-(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)ethenyl]pyran-4-ylidene]propanedinitrile?
2-[2-methyl-6-[(E)-2-(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)ethenyl]pyran-4-ylidene]propanedinitrile has a molecular weight of 503.63 g/mol, XLogP of 7.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-6-[(E)-2-(5-morpholin-4-yl-3,4-diphenylthiophen-2-yl)ethenyl]pyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 89336637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).