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

C19H14O2S — CID 127025433

IUPAC5-[5-(2-methylphenyl)thiophen-2-yl]-3H-2-benzofuran-1-one
SMILESCc1ccccc1-c1ccc(-c2ccc3c(c2)COC3=O)s1
InChIInChI=1S/C19H14O2S/c1-12-4-2-3-5-15(12)18-9-8-17(22-18)13-6-7-16-14(10-13)11-21-19(16)20/h2-10H,11H2,1H3
InChIKeyFZSWMJCZDUKOJP-UHFFFAOYSA-N
MW306.39 g/mol
LogP5.06
Rot. Bonds2

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

5-[5-(2-methylphenyl)thiophen-2-yl]-3H-2-benzofuran-1-one (PubChem CID 127025433) has the molecular formula C19H14O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 5-[5-(2-methylphenyl)thiophen-2-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[5-(2-methylphenyl)thiophen-2-yl]-3H-2-benzofuran-1-one
PubChem CID127025433
Molecular FormulaC19H14O2S
Molecular Weight306.39 g/mol
Exact Mass306.07
IUPAC Name5-[5-(2-methylphenyl)thiophen-2-yl]-3H-2-benzofuran-1-one
SMILESCc1ccccc1-c1ccc(-c2ccc3c(c2)COC3=O)s1
InChIInChI=1S/C19H14O2S/c1-12-4-2-3-5-15(12)18-9-8-17(22-18)13-6-7-16-14(10-13)11-21-19(16)20/h2-10H,11H2,1H3
InChIKeyFZSWMJCZDUKOJP-UHFFFAOYSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.39
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-methylphenyl)thiophen-2-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 5-[5-(2-methylphenyl)thiophen-2-yl]-3H-2-benzofuran-1-one (CID 127025433) is 5-[5-(2-methylphenyl)thiophen-2-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[5-(2-methylphenyl)thiophen-2-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[5-(2-methylphenyl)thiophen-2-yl]-3H-2-benzofuran-1-one is Cc1ccccc1-c1ccc(-c2ccc3c(c2)COC3=O)s1.
What is the InChIKey of 5-[5-(2-methylphenyl)thiophen-2-yl]-3H-2-benzofuran-1-one?
The InChIKey is FZSWMJCZDUKOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O2S/c1-12-4-2-3-5-15(12)18-9-8-17(22-18)13-6-7-16-14(10-13)11-21-19(16)20/h2-10H,11H2,1H3.
What are the key properties of 5-[5-(2-methylphenyl)thiophen-2-yl]-3H-2-benzofuran-1-one?
5-[5-(2-methylphenyl)thiophen-2-yl]-3H-2-benzofuran-1-one has a molecular weight of 306.39 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-methylphenyl)thiophen-2-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 127025433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).