3-(1-benzothiophen-2-yl)-3-methyl-2-benzofuran-1-one

C17H12O2S — CID 13004758

IUPAC3-(1-benzothiophen-2-yl)-3-methyl-2-benzofuran-1-one
SMILESCC1(c2cc3ccccc3s2)OC(=O)c2ccccc21
InChIInChI=1S/C17H12O2S/c1-17(13-8-4-3-7-12(13)16(18)19-17)15-10-11-6-2-5-9-14(11)20-15/h2-10H,1H3
InChIKeyZXSUCHKFZRDTLW-UHFFFAOYSA-N
MW280.35 g/mol
LogP4.34
Rot. Bonds1

About 3-(1-benzothiophen-2-yl)-3-methyl-2-benzofuran-1-one

3-(1-benzothiophen-2-yl)-3-methyl-2-benzofuran-1-one (PubChem CID 13004758) has the molecular formula C17H12O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-3-methyl-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-3-methyl-2-benzofuran-1-one
PubChem CID13004758
Molecular FormulaC17H12O2S
Molecular Weight280.35 g/mol
Exact Mass280.06
IUPAC Name3-(1-benzothiophen-2-yl)-3-methyl-2-benzofuran-1-one
SMILESCC1(c2cc3ccccc3s2)OC(=O)c2ccccc21
InChIInChI=1S/C17H12O2S/c1-17(13-8-4-3-7-12(13)16(18)19-17)15-10-11-6-2-5-9-14(11)20-15/h2-10H,1H3
InChIKeyZXSUCHKFZRDTLW-UHFFFAOYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-(1-benzothiophen-2-yl)fluoren-9-ol
CID 22117570
3-(1-benzothiophen-2-yl)-2-(dimethylamino)-3-hydroxyisoindol-1-one
CID 57409315
3-methyl-3-(4-phenylphenyl)-2-benzofuran-1-one
CID 100934650
2,2-bis(1-benzothiophen-2-yl)oxirane
CID 90390877
(3S)-3-methyl-3-(4-methylnaphthalen-1-yl)-2-benzofuran-1-one
CID 125478546
(3R)-3-(1-benzothiophen-2-yl)-1,3-dimethylpyrrolidine
CID 126704852
3-methoxy-3-methyl-2-benzofuran-1-one
CID 15483639
N-(9,9-dimethylfluoren-2-yl)-1-benzothiophen-2-amine
CID 142732036
benzene;3,3-dimethyl-2-benzofuran-1-one;ethane;methoxymethane
CID 91422174
1-[1-(1-benzothiophen-2-yl)cyclobutyl]propan-1-one
CID 174424809
2-(ethylsulfonylmethyl)-1-benzothiophene
CID 117172797
2-(1-benzothiophen-2-yl)-1,3-benzodioxin-4-one
CID 176765895

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-3-methyl-2-benzofuran-1-one?
The IUPAC name of 3-(1-benzothiophen-2-yl)-3-methyl-2-benzofuran-1-one (CID 13004758) is 3-(1-benzothiophen-2-yl)-3-methyl-2-benzofuran-1-one.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-3-methyl-2-benzofuran-1-one?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-3-methyl-2-benzofuran-1-one is CC1(c2cc3ccccc3s2)OC(=O)c2ccccc21.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-3-methyl-2-benzofuran-1-one?
The InChIKey is ZXSUCHKFZRDTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O2S/c1-17(13-8-4-3-7-12(13)16(18)19-17)15-10-11-6-2-5-9-14(11)20-15/h2-10H,1H3.
What are the key properties of 3-(1-benzothiophen-2-yl)-3-methyl-2-benzofuran-1-one?
3-(1-benzothiophen-2-yl)-3-methyl-2-benzofuran-1-one has a molecular weight of 280.35 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-3-methyl-2-benzofuran-1-one is sourced from PubChem (CID 13004758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).