ethyl 6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylate

C17H12F2O2S — CID 168781030

IUPACethyl 6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(F)c(F)ccc2c1-c1ccccc1
InChIInChI=1S/C17H12F2O2S/c1-2-21-17(20)16-13(10-6-4-3-5-7-10)11-8-9-12(18)14(19)15(11)22-16/h3-9H,2H2,1H3
InChIKeyTYBIDDRTEAQPPB-UHFFFAOYSA-N
MW318.34 g/mol
LogP5.02
Rot. Bonds3

About ethyl 6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylate

ethyl 6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylate (PubChem CID 168781030) has the molecular formula C17H12F2O2S and a molecular weight of 318.34 g/mol. Its IUPAC name is ethyl 6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylate
PubChem CID168781030
Molecular FormulaC17H12F2O2S
Molecular Weight318.34 g/mol
Exact Mass318.05
IUPAC Nameethyl 6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(F)c(F)ccc2c1-c1ccccc1
InChIInChI=1S/C17H12F2O2S/c1-2-21-17(20)16-13(10-6-4-3-5-7-10)11-8-9-12(18)14(19)15(11)22-16/h3-9H,2H2,1H3
InChIKeyTYBIDDRTEAQPPB-UHFFFAOYSA-N
XLogP5.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.34
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-amino-6,7-difluoro-1-benzothiophene-2-carboxylate
CID 116646152
6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylic acid
CID 168780830
diethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate
CID 134386122
2-O-ethyl 4-O-methyl 5-amino-3-phenylthiophene-2,4-dicarboxylate
CID 64891834
ethyl 4,7-dioxo-3-phenyl-1-benzothiophene-2-carboxylate
CID 11483776
ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate
CID 4290243
ethyl 6-hydroxy-7-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-3-phenyl-1-benzothiophene-2-carboxylate
CID 91551423
ethyl 7-(3-methylbutyl)-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 21084053
ethyl 3-amino-5-methoxy-4-phenylthiophene-2-carboxylate
CID 19064926
ethyl 3-ethoxy-2-fluoro-5-hydroxy-4-phenylbenzoate
CID 90423909
ethyl 7-[(2-chlorophenyl)methyl]-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 21084043
ethyl 3-(3-chlorophenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 21084015

Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylate (CID 168781030) is ethyl 6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2c(F)c(F)ccc2c1-c1ccccc1.
What is the InChIKey of ethyl 6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylate?
The InChIKey is TYBIDDRTEAQPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2O2S/c1-2-21-17(20)16-13(10-6-4-3-5-7-10)11-8-9-12(18)14(19)15(11)22-16/h3-9H,2H2,1H3.
What are the key properties of ethyl 6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylate?
ethyl 6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylate has a molecular weight of 318.34 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 168781030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).