3,7-bis(4-methylphenyl)thieno[2,3-f][1]benzofuran-2,6-dione

C24H16O3S — CID 86010331

IUPAC3,7-bis(4-methylphenyl)thieno[2,3-f][1]benzofuran-2,6-dione
SMILESCc1ccc(C2=c3cc4c(cc3OC2=O)=C(c2ccc(C)cc2)C(=O)S4)cc1
InChIInChI=1S/C24H16O3S/c1-13-3-7-15(8-4-13)21-17-12-20-18(11-19(17)27-23(21)25)22(24(26)28-20)16-9-5-14(2)6-10-16/h3-12H,1-2H3
InChIKeyKUNHWDWWZVOKAQ-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.25
Rot. Bonds2

About 3,7-bis(4-methylphenyl)thieno[2,3-f][1]benzofuran-2,6-dione

3,7-bis(4-methylphenyl)thieno[2,3-f][1]benzofuran-2,6-dione (PubChem CID 86010331) has the molecular formula C24H16O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 3,7-bis(4-methylphenyl)thieno[2,3-f][1]benzofuran-2,6-dione.

Molecular Properties

Compound Name3,7-bis(4-methylphenyl)thieno[2,3-f][1]benzofuran-2,6-dione
PubChem CID86010331
Molecular FormulaC24H16O3S
Molecular Weight384.46 g/mol
Exact Mass384.08
IUPAC Name3,7-bis(4-methylphenyl)thieno[2,3-f][1]benzofuran-2,6-dione
SMILESCc1ccc(C2=c3cc4c(cc3OC2=O)=C(c2ccc(C)cc2)C(=O)S4)cc1
InChIInChI=1S/C24H16O3S/c1-13-3-7-15(8-4-13)21-17-12-20-18(11-19(17)27-23(21)25)22(24(26)28-20)16-9-5-14(2)6-10-16/h3-12H,1-2H3
InChIKeyKUNHWDWWZVOKAQ-UHFFFAOYSA-N
XLogP3.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-bis(4-methylphenyl)thieno[2,3-f][1]benzofuran-2,6-dione?
The IUPAC name of 3,7-bis(4-methylphenyl)thieno[2,3-f][1]benzofuran-2,6-dione (CID 86010331) is 3,7-bis(4-methylphenyl)thieno[2,3-f][1]benzofuran-2,6-dione.
What is the SMILES notation for 3,7-bis(4-methylphenyl)thieno[2,3-f][1]benzofuran-2,6-dione?
The canonical SMILES for 3,7-bis(4-methylphenyl)thieno[2,3-f][1]benzofuran-2,6-dione is Cc1ccc(C2=c3cc4c(cc3OC2=O)=C(c2ccc(C)cc2)C(=O)S4)cc1.
What is the InChIKey of 3,7-bis(4-methylphenyl)thieno[2,3-f][1]benzofuran-2,6-dione?
The InChIKey is KUNHWDWWZVOKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O3S/c1-13-3-7-15(8-4-13)21-17-12-20-18(11-19(17)27-23(21)25)22(24(26)28-20)16-9-5-14(2)6-10-16/h3-12H,1-2H3.
What are the key properties of 3,7-bis(4-methylphenyl)thieno[2,3-f][1]benzofuran-2,6-dione?
3,7-bis(4-methylphenyl)thieno[2,3-f][1]benzofuran-2,6-dione has a molecular weight of 384.46 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(4-methylphenyl)thieno[2,3-f][1]benzofuran-2,6-dione is sourced from PubChem (CID 86010331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).