3-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-3H-2-benzofuran-1-one

C18H12O3S — CID 2732429

IUPAC3-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-3H-2-benzofuran-1-one
SMILESO=C1OC(CC(=O)c2csc3ccccc23)c2ccccc21
InChIInChI=1S/C18H12O3S/c19-15(14-10-22-17-8-4-3-6-12(14)17)9-16-11-5-1-2-7-13(11)18(20)21-16/h1-8,10,16H,9H2
InChIKeyMGNRRGVIANDWEH-UHFFFAOYSA-N
MW308.36 g/mol
LogP4.39
Rot. Bonds3

About 3-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-3H-2-benzofuran-1-one

3-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-3H-2-benzofuran-1-one (PubChem CID 2732429) has the molecular formula C18H12O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-3H-2-benzofuran-1-one
PubChem CID2732429
Molecular FormulaC18H12O3S
Molecular Weight308.36 g/mol
Exact Mass308.05
IUPAC Name3-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-3H-2-benzofuran-1-one
SMILESO=C1OC(CC(=O)c2csc3ccccc23)c2ccccc21
InChIInChI=1S/C18H12O3S/c19-15(14-10-22-17-8-4-3-6-12(14)17)9-16-11-5-1-2-7-13(11)18(20)21-16/h1-8,10,16H,9H2
InChIKeyMGNRRGVIANDWEH-UHFFFAOYSA-N
XLogP4.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-3H-2-benzofuran-1-one (CID 2732429) is 3-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-3H-2-benzofuran-1-one is O=C1OC(CC(=O)c2csc3ccccc23)c2ccccc21.
What is the InChIKey of 3-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-3H-2-benzofuran-1-one?
The InChIKey is MGNRRGVIANDWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O3S/c19-15(14-10-22-17-8-4-3-6-12(14)17)9-16-11-5-1-2-7-13(11)18(20)21-16/h1-8,10,16H,9H2.
What are the key properties of 3-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-3H-2-benzofuran-1-one?
3-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-3H-2-benzofuran-1-one has a molecular weight of 308.36 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 2732429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).