3-[2-(2-methoxyphenyl)ethynyl]-2-methylsulfanyl-1-benzofuran

C18H14O2S — CID 102160335

IUPAC3-[2-(2-methoxyphenyl)ethynyl]-2-methylsulfanyl-1-benzofuran
SMILESCOc1ccccc1C#Cc1c(SC)oc2ccccc12
InChIInChI=1S/C18H14O2S/c1-19-16-9-5-3-7-13(16)11-12-15-14-8-4-6-10-17(14)20-18(15)21-2/h3-10H,1-2H3
InChIKeyXPXUEASYMLRESW-UHFFFAOYSA-N
MW294.38 g/mol
LogP4.56
Rot. Bonds2

About 3-[2-(2-methoxyphenyl)ethynyl]-2-methylsulfanyl-1-benzofuran

3-[2-(2-methoxyphenyl)ethynyl]-2-methylsulfanyl-1-benzofuran (PubChem CID 102160335) has the molecular formula C18H14O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-[2-(2-methoxyphenyl)ethynyl]-2-methylsulfanyl-1-benzofuran.

Molecular Properties

Compound Name3-[2-(2-methoxyphenyl)ethynyl]-2-methylsulfanyl-1-benzofuran
PubChem CID102160335
Molecular FormulaC18H14O2S
Molecular Weight294.38 g/mol
Exact Mass294.07
IUPAC Name3-[2-(2-methoxyphenyl)ethynyl]-2-methylsulfanyl-1-benzofuran
SMILESCOc1ccccc1C#Cc1c(SC)oc2ccccc12
InChIInChI=1S/C18H14O2S/c1-19-16-9-5-3-7-13(16)11-12-15-14-8-4-6-10-17(14)20-18(15)21-2/h3-10H,1-2H3
InChIKeyXPXUEASYMLRESW-UHFFFAOYSA-N
XLogP4.56
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Dibenzofuran
CID 568
2,3-Dimethylbenzofuran
CID 2734646
Benzofurans
CID 253613
2-Phenyl-benzofuran
CID 3517936
Dibenzofuran, 4-methyl-
CID 43489
5-(3-tert-butylbenzofuran-2-yl)sulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one
CID 54688104
4-(3-Phenyl-1-benzofuran-2-yl)butan-2-one
CID 873105
(E)-3-(1-benzothiophen-3-yl)-1-(2-ethoxyphenyl)prop-2-en-1-one
CID 118732205
(E)-3-(1-benzothiophen-3-yl)-1-(3-ethoxyphenyl)prop-2-en-1-one
CID 118732208
(E)-3-(1-benzothiophen-3-yl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 118732209
1,2,3,4-Tetrahydrodibenzofuran
CID 139390
3-Phenylbenzofuran
CID 606615

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyphenyl)ethynyl]-2-methylsulfanyl-1-benzofuran?
The IUPAC name of 3-[2-(2-methoxyphenyl)ethynyl]-2-methylsulfanyl-1-benzofuran (CID 102160335) is 3-[2-(2-methoxyphenyl)ethynyl]-2-methylsulfanyl-1-benzofuran.
What is the SMILES notation for 3-[2-(2-methoxyphenyl)ethynyl]-2-methylsulfanyl-1-benzofuran?
The canonical SMILES for 3-[2-(2-methoxyphenyl)ethynyl]-2-methylsulfanyl-1-benzofuran is COc1ccccc1C#Cc1c(SC)oc2ccccc12.
What is the InChIKey of 3-[2-(2-methoxyphenyl)ethynyl]-2-methylsulfanyl-1-benzofuran?
The InChIKey is XPXUEASYMLRESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O2S/c1-19-16-9-5-3-7-13(16)11-12-15-14-8-4-6-10-17(14)20-18(15)21-2/h3-10H,1-2H3.
What are the key properties of 3-[2-(2-methoxyphenyl)ethynyl]-2-methylsulfanyl-1-benzofuran?
3-[2-(2-methoxyphenyl)ethynyl]-2-methylsulfanyl-1-benzofuran has a molecular weight of 294.38 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyphenyl)ethynyl]-2-methylsulfanyl-1-benzofuran is sourced from PubChem (CID 102160335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).