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

C19H15FO3S — CID 168780836

IUPAC6-fluoro-3-(2-methyl-3,4-dihydro-2H-chromen-7-yl)-1-benzothiophene-2-carboxylic acid
SMILESCC1CCc2ccc(-c3c(C(=O)O)sc4cc(F)ccc34)cc2O1
InChIInChI=1S/C19H15FO3S/c1-10-2-3-11-4-5-12(8-15(11)23-10)17-14-7-6-13(20)9-16(14)24-18(17)19(21)22/h4-10H,2-3H2,1H3,(H,21,22)
InChIKeyVIRSQGBEXBWBPX-UHFFFAOYSA-N
MW342.39 g/mol
LogP5.12
Rot. Bonds2

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

6-fluoro-3-(2-methyl-3,4-dihydro-2H-chromen-7-yl)-1-benzothiophene-2-carboxylic acid (PubChem CID 168780836) has the molecular formula C19H15FO3S and a molecular weight of 342.39 g/mol. Its IUPAC name is 6-fluoro-3-(2-methyl-3,4-dihydro-2H-chromen-7-yl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-3-(2-methyl-3,4-dihydro-2H-chromen-7-yl)-1-benzothiophene-2-carboxylic acid
PubChem CID168780836
Molecular FormulaC19H15FO3S
Molecular Weight342.39 g/mol
Exact Mass342.07
IUPAC Name6-fluoro-3-(2-methyl-3,4-dihydro-2H-chromen-7-yl)-1-benzothiophene-2-carboxylic acid
SMILESCC1CCc2ccc(-c3c(C(=O)O)sc4cc(F)ccc34)cc2O1
InChIInChI=1S/C19H15FO3S/c1-10-2-3-11-4-5-12(8-15(11)23-10)17-14-7-6-13(20)9-16(14)24-18(17)19(21)22/h4-10H,2-3H2,1H3,(H,21,22)
InChIKeyVIRSQGBEXBWBPX-UHFFFAOYSA-N
XLogP5.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.39
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(2-methyl-3,4-dihydro-2H-chromen-7-yl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-fluoro-3-(2-methyl-3,4-dihydro-2H-chromen-7-yl)-1-benzothiophene-2-carboxylic acid (CID 168780836) is 6-fluoro-3-(2-methyl-3,4-dihydro-2H-chromen-7-yl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-fluoro-3-(2-methyl-3,4-dihydro-2H-chromen-7-yl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-fluoro-3-(2-methyl-3,4-dihydro-2H-chromen-7-yl)-1-benzothiophene-2-carboxylic acid is CC1CCc2ccc(-c3c(C(=O)O)sc4cc(F)ccc34)cc2O1.
What is the InChIKey of 6-fluoro-3-(2-methyl-3,4-dihydro-2H-chromen-7-yl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is VIRSQGBEXBWBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FO3S/c1-10-2-3-11-4-5-12(8-15(11)23-10)17-14-7-6-13(20)9-16(14)24-18(17)19(21)22/h4-10H,2-3H2,1H3,(H,21,22).
What are the key properties of 6-fluoro-3-(2-methyl-3,4-dihydro-2H-chromen-7-yl)-1-benzothiophene-2-carboxylic acid?
6-fluoro-3-(2-methyl-3,4-dihydro-2H-chromen-7-yl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 342.39 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(2-methyl-3,4-dihydro-2H-chromen-7-yl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 168780836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).