6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophene-2-carboxylic acid

C18H12F2O2S — CID 168781005

IUPAC6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cc(F)ccc2c1-c1ccc(F)c2c1CCC2
InChIInChI=1S/C18H12F2O2S/c19-9-4-5-13-15(8-9)23-17(18(21)22)16(13)12-6-7-14(20)11-3-1-2-10(11)12/h4-8H,1-3H2,(H,21,22)
InChIKeyCWBOMHUZKCTEAQ-UHFFFAOYSA-N
MW330.36 g/mol
LogP5.03
Rot. Bonds2

About 6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophene-2-carboxylic acid

6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophene-2-carboxylic acid (PubChem CID 168781005) has the molecular formula C18H12F2O2S and a molecular weight of 330.36 g/mol. Its IUPAC name is 6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophene-2-carboxylic acid
PubChem CID168781005
Molecular FormulaC18H12F2O2S
Molecular Weight330.36 g/mol
Exact Mass330.05
IUPAC Name6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cc(F)ccc2c1-c1ccc(F)c2c1CCC2
InChIInChI=1S/C18H12F2O2S/c19-9-4-5-13-15(8-9)23-17(18(21)22)16(13)12-6-7-14(20)11-3-1-2-10(11)12/h4-8H,1-3H2,(H,21,22)
InChIKeyCWBOMHUZKCTEAQ-UHFFFAOYSA-N
XLogP5.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.36
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophene-2-carboxylic acid (CID 168781005) is 6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2cc(F)ccc2c1-c1ccc(F)c2c1CCC2.
What is the InChIKey of 6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is CWBOMHUZKCTEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2O2S/c19-9-4-5-13-15(8-9)23-17(18(21)22)16(13)12-6-7-14(20)11-3-1-2-10(11)12/h4-8H,1-3H2,(H,21,22).
What are the key properties of 6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophene-2-carboxylic acid?
6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 330.36 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 168781005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).