methyl 3-[2-(2-fluorophenyl)ethynyl]-1-benzothiophene-2-carboxylate

C18H11FO2S — CID 42632239

IUPACmethyl 3-[2-(2-fluorophenyl)ethynyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1C#Cc1ccccc1F
InChIInChI=1S/C18H11FO2S/c1-21-18(20)17-14(13-7-3-5-9-16(13)22-17)11-10-12-6-2-4-8-15(12)19/h2-9H,1H3
InChIKeyQVOOSCYTMNEIAL-UHFFFAOYSA-N
MW310.35 g/mol
LogP4.23
Rot. Bonds1

About methyl 3-[2-(2-fluorophenyl)ethynyl]-1-benzothiophene-2-carboxylate

methyl 3-[2-(2-fluorophenyl)ethynyl]-1-benzothiophene-2-carboxylate (PubChem CID 42632239) has the molecular formula C18H11FO2S and a molecular weight of 310.35 g/mol. Its IUPAC name is methyl 3-[2-(2-fluorophenyl)ethynyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(2-fluorophenyl)ethynyl]-1-benzothiophene-2-carboxylate
PubChem CID42632239
Molecular FormulaC18H11FO2S
Molecular Weight310.35 g/mol
Exact Mass310.05
IUPAC Namemethyl 3-[2-(2-fluorophenyl)ethynyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1C#Cc1ccccc1F
InChIInChI=1S/C18H11FO2S/c1-21-18(20)17-14(13-7-3-5-9-16(13)22-17)11-10-12-6-2-4-8-15(12)19/h2-9H,1H3
InChIKeyQVOOSCYTMNEIAL-UHFFFAOYSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-fluorophenyl)ethynyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-(2-fluorophenyl)ethynyl]-1-benzothiophene-2-carboxylate (CID 42632239) is methyl 3-[2-(2-fluorophenyl)ethynyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-(2-fluorophenyl)ethynyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-(2-fluorophenyl)ethynyl]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1C#Cc1ccccc1F.
What is the InChIKey of methyl 3-[2-(2-fluorophenyl)ethynyl]-1-benzothiophene-2-carboxylate?
The InChIKey is QVOOSCYTMNEIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FO2S/c1-21-18(20)17-14(13-7-3-5-9-16(13)22-17)11-10-12-6-2-4-8-15(12)19/h2-9H,1H3.
What are the key properties of methyl 3-[2-(2-fluorophenyl)ethynyl]-1-benzothiophene-2-carboxylate?
methyl 3-[2-(2-fluorophenyl)ethynyl]-1-benzothiophene-2-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-fluorophenyl)ethynyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 42632239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).