4-(1-benzothiophen-2-yl)-2-methyl-2H-furan-5-one

C13H10O2S — CID 506551

IUPAC4-(1-benzothiophen-2-yl)-2-methyl-2H-furan-5-one
SMILESCC1C=C(c2cc3ccccc3s2)C(=O)O1
InChIInChI=1S/C13H10O2S/c1-8-6-10(13(14)15-8)12-7-9-4-2-3-5-11(9)16-12/h2-8H,1H3
InChIKeyXZVGKSALJXUPJO-UHFFFAOYSA-N
MW230.29 g/mol
LogP3.23
Rot. Bonds1

About 4-(1-benzothiophen-2-yl)-2-methyl-2H-furan-5-one

4-(1-benzothiophen-2-yl)-2-methyl-2H-furan-5-one (PubChem CID 506551) has the molecular formula C13H10O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-(1-benzothiophen-2-yl)-2-methyl-2H-furan-5-one
PubChem CID506551
Molecular FormulaC13H10O2S
Molecular Weight230.29 g/mol
Exact Mass230.04
IUPAC Name4-(1-benzothiophen-2-yl)-2-methyl-2H-furan-5-one
SMILESCC1C=C(c2cc3ccccc3s2)C(=O)O1
InChIInChI=1S/C13H10O2S/c1-8-6-10(13(14)15-8)12-7-9-4-2-3-5-11(9)16-12/h2-8H,1H3
InChIKeyXZVGKSALJXUPJO-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-yl)-2-methyl-2H-furan-5-one?
The IUPAC name of 4-(1-benzothiophen-2-yl)-2-methyl-2H-furan-5-one (CID 506551) is 4-(1-benzothiophen-2-yl)-2-methyl-2H-furan-5-one.
What is the SMILES notation for 4-(1-benzothiophen-2-yl)-2-methyl-2H-furan-5-one?
The canonical SMILES for 4-(1-benzothiophen-2-yl)-2-methyl-2H-furan-5-one is CC1C=C(c2cc3ccccc3s2)C(=O)O1.
What is the InChIKey of 4-(1-benzothiophen-2-yl)-2-methyl-2H-furan-5-one?
The InChIKey is XZVGKSALJXUPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2S/c1-8-6-10(13(14)15-8)12-7-9-4-2-3-5-11(9)16-12/h2-8H,1H3.
What are the key properties of 4-(1-benzothiophen-2-yl)-2-methyl-2H-furan-5-one?
4-(1-benzothiophen-2-yl)-2-methyl-2H-furan-5-one has a molecular weight of 230.29 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-yl)-2-methyl-2H-furan-5-one is sourced from PubChem (CID 506551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).