4-[2-(2,5-difluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile

C21H13F2NO2S — CID 24956515

IUPAC4-[2-(2,5-difluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile
SMILESCc1cc(O)cc2c1CC(c1cc(F)c(O)cc1F)=C2c1cscc1C#N
InChIInChI=1S/C21H13F2NO2S/c1-10-2-12(25)3-15-13(10)4-16(14-5-19(23)20(26)6-18(14)22)21(15)17-9-27-8-11(17)7-24/h2-3,5-6,8-9,25-26H,4H2,1H3
InChIKeyAGLAWPFYMPQBFB-UHFFFAOYSA-N
MW381.40 g/mol
LogP5.13
Rot. Bonds2

About 4-[2-(2,5-difluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile

4-[2-(2,5-difluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile (PubChem CID 24956515) has the molecular formula C21H13F2NO2S and a molecular weight of 381.40 g/mol. Its IUPAC name is 4-[2-(2,5-difluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-[2-(2,5-difluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile
PubChem CID24956515
Molecular FormulaC21H13F2NO2S
Molecular Weight381.40 g/mol
Exact Mass381.06
IUPAC Name4-[2-(2,5-difluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile
SMILESCc1cc(O)cc2c1CC(c1cc(F)c(O)cc1F)=C2c1cscc1C#N
InChIInChI=1S/C21H13F2NO2S/c1-10-2-12(25)3-15-13(10)4-16(14-5-19(23)20(26)6-18(14)22)21(15)17-9-27-8-11(17)7-24/h2-3,5-6,8-9,25-26H,4H2,1H3
InChIKeyAGLAWPFYMPQBFB-UHFFFAOYSA-N
XLogP5.13
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.40
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-[2-(2,5-difluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-difluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile?
The IUPAC name of 4-[2-(2,5-difluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile (CID 24956515) is 4-[2-(2,5-difluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile.
What is the SMILES notation for 4-[2-(2,5-difluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile?
The canonical SMILES for 4-[2-(2,5-difluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile is Cc1cc(O)cc2c1CC(c1cc(F)c(O)cc1F)=C2c1cscc1C#N.
What is the InChIKey of 4-[2-(2,5-difluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile?
The InChIKey is AGLAWPFYMPQBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2NO2S/c1-10-2-12(25)3-15-13(10)4-16(14-5-19(23)20(26)6-18(14)22)21(15)17-9-27-8-11(17)7-24/h2-3,5-6,8-9,25-26H,4H2,1H3.
What are the key properties of 4-[2-(2,5-difluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile?
4-[2-(2,5-difluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile has a molecular weight of 381.40 g/mol, XLogP of 5.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-difluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile is sourced from PubChem (CID 24956515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).