ethyl 3-(3-fluorophenyl)-1-benzothiophene-2-carboxylate

C17H13FO2S — CID 132606279

IUPACethyl 3-(3-fluorophenyl)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1-c1cccc(F)c1
InChIInChI=1S/C17H13FO2S/c1-2-20-17(19)16-15(11-6-5-7-12(18)10-11)13-8-3-4-9-14(13)21-16/h3-10H,2H2,1H3
InChIKeyYSZWHMDCGMNJTF-UHFFFAOYSA-N
MW300.35 g/mol
LogP4.88
Rot. Bonds3

About ethyl 3-(3-fluorophenyl)-1-benzothiophene-2-carboxylate

ethyl 3-(3-fluorophenyl)-1-benzothiophene-2-carboxylate (PubChem CID 132606279) has the molecular formula C17H13FO2S and a molecular weight of 300.35 g/mol. Its IUPAC name is ethyl 3-(3-fluorophenyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-fluorophenyl)-1-benzothiophene-2-carboxylate
PubChem CID132606279
Molecular FormulaC17H13FO2S
Molecular Weight300.35 g/mol
Exact Mass300.06
IUPAC Nameethyl 3-(3-fluorophenyl)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1-c1cccc(F)c1
InChIInChI=1S/C17H13FO2S/c1-2-20-17(19)16-15(11-6-5-7-12(18)10-11)13-8-3-4-9-14(13)21-16/h3-10H,2H2,1H3
InChIKeyYSZWHMDCGMNJTF-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-fluorophenyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-(3-fluorophenyl)-1-benzothiophene-2-carboxylate (CID 132606279) is ethyl 3-(3-fluorophenyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-(3-fluorophenyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-(3-fluorophenyl)-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccccc2c1-c1cccc(F)c1.
What is the InChIKey of ethyl 3-(3-fluorophenyl)-1-benzothiophene-2-carboxylate?
The InChIKey is YSZWHMDCGMNJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FO2S/c1-2-20-17(19)16-15(11-6-5-7-12(18)10-11)13-8-3-4-9-14(13)21-16/h3-10H,2H2,1H3.
What are the key properties of ethyl 3-(3-fluorophenyl)-1-benzothiophene-2-carboxylate?
ethyl 3-(3-fluorophenyl)-1-benzothiophene-2-carboxylate has a molecular weight of 300.35 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-fluorophenyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 132606279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).