4,7-difluoro-3-propan-2-yl-1-benzothiophene-2-carboxylic acid

C12H10F2O2S — CID 114359288

IUPAC4,7-difluoro-3-propan-2-yl-1-benzothiophene-2-carboxylic acid
SMILESCC(C)c1c(C(=O)O)sc2c(F)ccc(F)c12
InChIInChI=1S/C12H10F2O2S/c1-5(2)8-9-6(13)3-4-7(14)10(9)17-11(8)12(15)16/h3-5H,1-2H3,(H,15,16)
InChIKeyKRWMPXQHPQRMMU-UHFFFAOYSA-N
MW256.27 g/mol
LogP4.00
Rot. Bonds2

About 4,7-difluoro-3-propan-2-yl-1-benzothiophene-2-carboxylic acid

4,7-difluoro-3-propan-2-yl-1-benzothiophene-2-carboxylic acid (PubChem CID 114359288) has the molecular formula C12H10F2O2S and a molecular weight of 256.27 g/mol. Its IUPAC name is 4,7-difluoro-3-propan-2-yl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4,7-difluoro-3-propan-2-yl-1-benzothiophene-2-carboxylic acid
PubChem CID114359288
Molecular FormulaC12H10F2O2S
Molecular Weight256.27 g/mol
Exact Mass256.04
IUPAC Name4,7-difluoro-3-propan-2-yl-1-benzothiophene-2-carboxylic acid
SMILESCC(C)c1c(C(=O)O)sc2c(F)ccc(F)c12
InChIInChI=1S/C12H10F2O2S/c1-5(2)8-9-6(13)3-4-7(14)10(9)17-11(8)12(15)16/h3-5H,1-2H3,(H,15,16)
InChIKeyKRWMPXQHPQRMMU-UHFFFAOYSA-N
XLogP4.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methane;3-propan-2-yl-1-benzothiophene-2-carboxylic acid
CID 161110509
3-amino-5-(2-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83034432
ethane;3-fluorothiophene-2-carboxylic acid
CID 142472741
3-amino-5-(4-bromo-3-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83035584
ethane;3-fluoro-5-methylthiophene-2-carboxylic acid
CID 166145791
4,7-difluoro-3-hydroxy-1-benzothiophene-2-carbaldehyde;ethane
CID 143669652
3-amino-5-(2-fluoro-6-methoxyphenyl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83036536
2-(4-fluoro-N-methylanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79393052
4-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid
CID 60874570
3,4,7-trichloro-1-benzothiophene-2-carboxylic acid
CID 16770185
2,6-difluoro-3-propan-2-ylbenzoic acid
CID 20820281
6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylic acid
CID 168780830

Frequently Asked Questions

What is the IUPAC name of 4,7-difluoro-3-propan-2-yl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4,7-difluoro-3-propan-2-yl-1-benzothiophene-2-carboxylic acid (CID 114359288) is 4,7-difluoro-3-propan-2-yl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4,7-difluoro-3-propan-2-yl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4,7-difluoro-3-propan-2-yl-1-benzothiophene-2-carboxylic acid is CC(C)c1c(C(=O)O)sc2c(F)ccc(F)c12.
What is the InChIKey of 4,7-difluoro-3-propan-2-yl-1-benzothiophene-2-carboxylic acid?
The InChIKey is KRWMPXQHPQRMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2O2S/c1-5(2)8-9-6(13)3-4-7(14)10(9)17-11(8)12(15)16/h3-5H,1-2H3,(H,15,16).
What are the key properties of 4,7-difluoro-3-propan-2-yl-1-benzothiophene-2-carboxylic acid?
4,7-difluoro-3-propan-2-yl-1-benzothiophene-2-carboxylic acid has a molecular weight of 256.27 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-difluoro-3-propan-2-yl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 114359288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).