2-(2,4,8a-trimethyl-7-oxo-8,8-diphenylthieno[2,3-f][2]benzofuran-5-ylidene)propanedinitrile

C28H20N2O2S — CID 10623357

IUPAC2-(2,4,8a-trimethyl-7-oxo-8,8-diphenylthieno[2,3-f][2]benzofuran-5-ylidene)propanedinitrile
SMILESCC1=CC2=C(C)C3=C(C(=O)OC3=C(C#N)C#N)C(c3ccccc3)(c3ccccc3)C2(C)S1
InChIInChI=1S/C28H20N2O2S/c1-17-14-22-18(2)23-24(26(31)32-25(23)19(15-29)16-30)28(27(22,3)33-17,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-14H,1-3H3
InChIKeyCHVNOAQDXJXSEM-UHFFFAOYSA-N
MW448.55 g/mol
LogP5.87
Rot. Bonds2

About 2-(2,4,8a-trimethyl-7-oxo-8,8-diphenylthieno[2,3-f][2]benzofuran-5-ylidene)propanedinitrile

2-(2,4,8a-trimethyl-7-oxo-8,8-diphenylthieno[2,3-f][2]benzofuran-5-ylidene)propanedinitrile (PubChem CID 10623357) has the molecular formula C28H20N2O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-(2,4,8a-trimethyl-7-oxo-8,8-diphenylthieno[2,3-f][2]benzofuran-5-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2,4,8a-trimethyl-7-oxo-8,8-diphenylthieno[2,3-f][2]benzofuran-5-ylidene)propanedinitrile
PubChem CID10623357
Molecular FormulaC28H20N2O2S
Molecular Weight448.55 g/mol
Exact Mass448.12
IUPAC Name2-(2,4,8a-trimethyl-7-oxo-8,8-diphenylthieno[2,3-f][2]benzofuran-5-ylidene)propanedinitrile
SMILESCC1=CC2=C(C)C3=C(C(=O)OC3=C(C#N)C#N)C(c3ccccc3)(c3ccccc3)C2(C)S1
InChIInChI=1S/C28H20N2O2S/c1-17-14-22-18(2)23-24(26(31)32-25(23)19(15-29)16-30)28(27(22,3)33-17,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-14H,1-3H3
InChIKeyCHVNOAQDXJXSEM-UHFFFAOYSA-N
XLogP5.87
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 55.87
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,4,8a-trimethyl-7-oxo-8,8-diphenylthieno[2,3-f][2]benzofuran-5-ylidene)propanedinitrile?
The IUPAC name of 2-(2,4,8a-trimethyl-7-oxo-8,8-diphenylthieno[2,3-f][2]benzofuran-5-ylidene)propanedinitrile (CID 10623357) is 2-(2,4,8a-trimethyl-7-oxo-8,8-diphenylthieno[2,3-f][2]benzofuran-5-ylidene)propanedinitrile.
What is the SMILES notation for 2-(2,4,8a-trimethyl-7-oxo-8,8-diphenylthieno[2,3-f][2]benzofuran-5-ylidene)propanedinitrile?
The canonical SMILES for 2-(2,4,8a-trimethyl-7-oxo-8,8-diphenylthieno[2,3-f][2]benzofuran-5-ylidene)propanedinitrile is CC1=CC2=C(C)C3=C(C(=O)OC3=C(C#N)C#N)C(c3ccccc3)(c3ccccc3)C2(C)S1.
What is the InChIKey of 2-(2,4,8a-trimethyl-7-oxo-8,8-diphenylthieno[2,3-f][2]benzofuran-5-ylidene)propanedinitrile?
The InChIKey is CHVNOAQDXJXSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O2S/c1-17-14-22-18(2)23-24(26(31)32-25(23)19(15-29)16-30)28(27(22,3)33-17,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-14H,1-3H3.
What are the key properties of 2-(2,4,8a-trimethyl-7-oxo-8,8-diphenylthieno[2,3-f][2]benzofuran-5-ylidene)propanedinitrile?
2-(2,4,8a-trimethyl-7-oxo-8,8-diphenylthieno[2,3-f][2]benzofuran-5-ylidene)propanedinitrile has a molecular weight of 448.55 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,8a-trimethyl-7-oxo-8,8-diphenylthieno[2,3-f][2]benzofuran-5-ylidene)propanedinitrile is sourced from PubChem (CID 10623357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).