4,7-difluoro-3-hydroxy-1-benzothiophene-2-carbaldehyde;ethane

C11H10F2O2S — CID 143669652

IUPAC4,7-difluoro-3-hydroxy-1-benzothiophene-2-carbaldehyde;ethane
SMILESCC.O=Cc1sc2c(F)ccc(F)c2c1O
InChIInChI=1S/C9H4F2O2S.C2H6/c10-4-1-2-5(11)9-7(4)8(13)6(3-12)14-9;1-2/h1-3,13H;1-2H3
InChIKeyFXNGVYPGFAFRGE-UHFFFAOYSA-N
MW244.26 g/mol
LogP3.72
Rot. Bonds1

About 4,7-difluoro-3-hydroxy-1-benzothiophene-2-carbaldehyde;ethane

4,7-difluoro-3-hydroxy-1-benzothiophene-2-carbaldehyde;ethane (PubChem CID 143669652) has the molecular formula C11H10F2O2S and a molecular weight of 244.26 g/mol. Its IUPAC name is 4,7-difluoro-3-hydroxy-1-benzothiophene-2-carbaldehyde;ethane.

Molecular Properties

Compound Name4,7-difluoro-3-hydroxy-1-benzothiophene-2-carbaldehyde;ethane
PubChem CID143669652
Molecular FormulaC11H10F2O2S
Molecular Weight244.26 g/mol
Exact Mass244.04
IUPAC Name4,7-difluoro-3-hydroxy-1-benzothiophene-2-carbaldehyde;ethane
SMILESCC.O=Cc1sc2c(F)ccc(F)c2c1O
InChIInChI=1S/C9H4F2O2S.C2H6/c10-4-1-2-5(11)9-7(4)8(13)6(3-12)14-9;1-2/h1-3,13H;1-2H3
InChIKeyFXNGVYPGFAFRGE-UHFFFAOYSA-N
XLogP3.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4,7-difluoro-3-hydroxy-1-benzothiophene-2-carbaldehyde;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-fluoro-3-methyl-1-benzothiophene-2-carbaldehyde
CID 82374290
7-fluoro-3-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
CID 131053614
4,7-difluoro-3-propan-2-yl-1-benzothiophene-2-carboxylic acid
CID 114359288
4-fluoro-3-methoxy-1-benzothiophene-2-carbaldehyde
CID 130941215
2,4-difluoro-3-hydroxybenzaldehyde
CID 593909
5-acetyl-3-fluoro-2-hydroxybenzaldehyde
CID 170687896
4-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 130985907
2-[(Z)-but-2-en-2-yl]-7-fluoro-3,4-dimethyl-1-benzothiophene
CID 143669678
3,5-difluoro-2,4-dihydroxybenzaldehyde
CID 18942327
4,6-difluoro-3-methyl-1-benzothiophene-2-carbaldehyde
CID 131432948
3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophene-2-carbaldehyde
CID 90062250
4-fluoro-7-(hydroxymethyl)-1-benzothiophene-3-carbaldehyde
CID 130969863

Frequently Asked Questions

What is the IUPAC name of 4,7-difluoro-3-hydroxy-1-benzothiophene-2-carbaldehyde;ethane?
The IUPAC name of 4,7-difluoro-3-hydroxy-1-benzothiophene-2-carbaldehyde;ethane (CID 143669652) is 4,7-difluoro-3-hydroxy-1-benzothiophene-2-carbaldehyde;ethane.
What is the SMILES notation for 4,7-difluoro-3-hydroxy-1-benzothiophene-2-carbaldehyde;ethane?
The canonical SMILES for 4,7-difluoro-3-hydroxy-1-benzothiophene-2-carbaldehyde;ethane is CC.O=Cc1sc2c(F)ccc(F)c2c1O.
What is the InChIKey of 4,7-difluoro-3-hydroxy-1-benzothiophene-2-carbaldehyde;ethane?
The InChIKey is FXNGVYPGFAFRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F2O2S.C2H6/c10-4-1-2-5(11)9-7(4)8(13)6(3-12)14-9;1-2/h1-3,13H;1-2H3.
What are the key properties of 4,7-difluoro-3-hydroxy-1-benzothiophene-2-carbaldehyde;ethane?
4,7-difluoro-3-hydroxy-1-benzothiophene-2-carbaldehyde;ethane has a molecular weight of 244.26 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-difluoro-3-hydroxy-1-benzothiophene-2-carbaldehyde;ethane is sourced from PubChem (CID 143669652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).