4,8,8,8a-tetramethyl-2-phenylthieno[2,3-f][2]benzofuran-5,7-dione

C20H18O3S — CID 87268810

IUPAC4,8,8,8a-tetramethyl-2-phenylthieno[2,3-f][2]benzofuran-5,7-dione
SMILESCC1=C2C=C(c3ccccc3)SC2(C)C(C)(C)C2=C1C(=O)OC2=O
InChIInChI=1S/C20H18O3S/c1-11-13-10-14(12-8-6-5-7-9-12)24-20(13,4)19(2,3)16-15(11)17(21)23-18(16)22/h5-10H,1-4H3
InChIKeyPLDONYAFCSAXFR-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.27
Rot. Bonds1

About 4,8,8,8a-tetramethyl-2-phenylthieno[2,3-f][2]benzofuran-5,7-dione

4,8,8,8a-tetramethyl-2-phenylthieno[2,3-f][2]benzofuran-5,7-dione (PubChem CID 87268810) has the molecular formula C20H18O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is 4,8,8,8a-tetramethyl-2-phenylthieno[2,3-f][2]benzofuran-5,7-dione.

Molecular Properties

Compound Name4,8,8,8a-tetramethyl-2-phenylthieno[2,3-f][2]benzofuran-5,7-dione
PubChem CID87268810
Molecular FormulaC20H18O3S
Molecular Weight338.43 g/mol
Exact Mass338.10
IUPAC Name4,8,8,8a-tetramethyl-2-phenylthieno[2,3-f][2]benzofuran-5,7-dione
SMILESCC1=C2C=C(c3ccccc3)SC2(C)C(C)(C)C2=C1C(=O)OC2=O
InChIInChI=1S/C20H18O3S/c1-11-13-10-14(12-8-6-5-7-9-12)24-20(13,4)19(2,3)16-15(11)17(21)23-18(16)22/h5-10H,1-4H3
InChIKeyPLDONYAFCSAXFR-UHFFFAOYSA-N
XLogP4.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,8,8,8a-tetramethyl-2-phenylthieno[2,3-f][2]benzofuran-5,7-dione?
The IUPAC name of 4,8,8,8a-tetramethyl-2-phenylthieno[2,3-f][2]benzofuran-5,7-dione (CID 87268810) is 4,8,8,8a-tetramethyl-2-phenylthieno[2,3-f][2]benzofuran-5,7-dione.
What is the SMILES notation for 4,8,8,8a-tetramethyl-2-phenylthieno[2,3-f][2]benzofuran-5,7-dione?
The canonical SMILES for 4,8,8,8a-tetramethyl-2-phenylthieno[2,3-f][2]benzofuran-5,7-dione is CC1=C2C=C(c3ccccc3)SC2(C)C(C)(C)C2=C1C(=O)OC2=O.
What is the InChIKey of 4,8,8,8a-tetramethyl-2-phenylthieno[2,3-f][2]benzofuran-5,7-dione?
The InChIKey is PLDONYAFCSAXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3S/c1-11-13-10-14(12-8-6-5-7-9-12)24-20(13,4)19(2,3)16-15(11)17(21)23-18(16)22/h5-10H,1-4H3.
What are the key properties of 4,8,8,8a-tetramethyl-2-phenylthieno[2,3-f][2]benzofuran-5,7-dione?
4,8,8,8a-tetramethyl-2-phenylthieno[2,3-f][2]benzofuran-5,7-dione has a molecular weight of 338.43 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8,8,8a-tetramethyl-2-phenylthieno[2,3-f][2]benzofuran-5,7-dione is sourced from PubChem (CID 87268810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).