5-[5-(4-chlorophenyl)thiophen-2-yl]-3H-2-benzofuran-1-one

C18H11ClO2S — CID 127036037

IUPAC5-[5-(4-chlorophenyl)thiophen-2-yl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(-c3ccc(-c4ccc(Cl)cc4)s3)ccc21
InChIInChI=1S/C18H11ClO2S/c19-14-4-1-11(2-5-14)16-7-8-17(22-16)12-3-6-15-13(9-12)10-21-18(15)20/h1-9H,10H2
InChIKeyKITODVRKZFWQJW-UHFFFAOYSA-N
MW326.80 g/mol
LogP5.41
Rot. Bonds2

About 5-[5-(4-chlorophenyl)thiophen-2-yl]-3H-2-benzofuran-1-one

5-[5-(4-chlorophenyl)thiophen-2-yl]-3H-2-benzofuran-1-one (PubChem CID 127036037) has the molecular formula C18H11ClO2S and a molecular weight of 326.80 g/mol. Its IUPAC name is 5-[5-(4-chlorophenyl)thiophen-2-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[5-(4-chlorophenyl)thiophen-2-yl]-3H-2-benzofuran-1-one
PubChem CID127036037
Molecular FormulaC18H11ClO2S
Molecular Weight326.80 g/mol
Exact Mass326.02
IUPAC Name5-[5-(4-chlorophenyl)thiophen-2-yl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(-c3ccc(-c4ccc(Cl)cc4)s3)ccc21
InChIInChI=1S/C18H11ClO2S/c19-14-4-1-11(2-5-14)16-7-8-17(22-16)12-3-6-15-13(9-12)10-21-18(15)20/h1-9H,10H2
InChIKeyKITODVRKZFWQJW-UHFFFAOYSA-N
XLogP5.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.80
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-chlorophenyl)thiophen-2-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 5-[5-(4-chlorophenyl)thiophen-2-yl]-3H-2-benzofuran-1-one (CID 127036037) is 5-[5-(4-chlorophenyl)thiophen-2-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[5-(4-chlorophenyl)thiophen-2-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[5-(4-chlorophenyl)thiophen-2-yl]-3H-2-benzofuran-1-one is O=C1OCc2cc(-c3ccc(-c4ccc(Cl)cc4)s3)ccc21.
What is the InChIKey of 5-[5-(4-chlorophenyl)thiophen-2-yl]-3H-2-benzofuran-1-one?
The InChIKey is KITODVRKZFWQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClO2S/c19-14-4-1-11(2-5-14)16-7-8-17(22-16)12-3-6-15-13(9-12)10-21-18(15)20/h1-9H,10H2.
What are the key properties of 5-[5-(4-chlorophenyl)thiophen-2-yl]-3H-2-benzofuran-1-one?
5-[5-(4-chlorophenyl)thiophen-2-yl]-3H-2-benzofuran-1-one has a molecular weight of 326.80 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-chlorophenyl)thiophen-2-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 127036037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).