5-thiophen-2-yl-2-benzofuran-1,3-dione

C12H6O3S — CID 16768871

IUPAC5-thiophen-2-yl-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(-c3cccs3)ccc21
InChIInChI=1S/C12H6O3S/c13-11-8-4-3-7(10-2-1-5-16-10)6-9(8)12(14)15-11/h1-6H
InChIKeyYRKSCJGJIXJOPI-UHFFFAOYSA-N
MW230.24 g/mol
LogP2.73
Rot. Bonds1

About 5-thiophen-2-yl-2-benzofuran-1,3-dione

5-thiophen-2-yl-2-benzofuran-1,3-dione (PubChem CID 16768871) has the molecular formula C12H6O3S and a molecular weight of 230.24 g/mol. Its IUPAC name is 5-thiophen-2-yl-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-thiophen-2-yl-2-benzofuran-1,3-dione
PubChem CID16768871
Molecular FormulaC12H6O3S
Molecular Weight230.24 g/mol
Exact Mass230.00
IUPAC Name5-thiophen-2-yl-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(-c3cccs3)ccc21
InChIInChI=1S/C12H6O3S/c13-11-8-4-3-7(10-2-1-5-16-10)6-9(8)12(14)15-11/h1-6H
InChIKeyYRKSCJGJIXJOPI-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 52.73
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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Related Compounds

2,6-dithiophen-2-ylanthracene-9,10-dione
CID 11079243
5-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]phenyl]phenyl]-2-benzofuran-1,3-dione
CID 102372125
2-(3,4-diphenylphenyl)thiophene
CID 150825396
5-[4-(trifluoromethyl)phenyl]-2-benzofuran-1,3-dione
CID 89288630
5-thiophen-2-ylisoindol-1-one
CID 118276768
benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
CID 159673650
2-(7-thiophen-2-ylnaphthalen-2-yl)thiophene
CID 824515
2-(3-nitro-4-thiophen-2-ylphenyl)thiophene
CID 22765600
5-[diamino-(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione
CID 163589367
2-[3-(3,5-dithiophen-2-ylphenyl)-5-thiophen-2-ylphenyl]thiophene
CID 25194793
5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 131738135
2,3-dimethyl-5-thiophen-2-yl-3H-isoindol-1-one
CID 90042577

Frequently Asked Questions

What is the IUPAC name of 5-thiophen-2-yl-2-benzofuran-1,3-dione?
The IUPAC name of 5-thiophen-2-yl-2-benzofuran-1,3-dione (CID 16768871) is 5-thiophen-2-yl-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-thiophen-2-yl-2-benzofuran-1,3-dione?
The canonical SMILES for 5-thiophen-2-yl-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(-c3cccs3)ccc21.
What is the InChIKey of 5-thiophen-2-yl-2-benzofuran-1,3-dione?
The InChIKey is YRKSCJGJIXJOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6O3S/c13-11-8-4-3-7(10-2-1-5-16-10)6-9(8)12(14)15-11/h1-6H.
What are the key properties of 5-thiophen-2-yl-2-benzofuran-1,3-dione?
5-thiophen-2-yl-2-benzofuran-1,3-dione has a molecular weight of 230.24 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiophen-2-yl-2-benzofuran-1,3-dione is sourced from PubChem (CID 16768871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).