3-(1-benzothiophen-2-yl)-4-fluoro-1-tritylindazole-5-carboxylic acid

C35H23FN2O2S — CID 22260798

IUPAC3-(1-benzothiophen-2-yl)-4-fluoro-1-tritylindazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c(-c3cc4ccccc4s3)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1F
InChIInChI=1S/C35H23FN2O2S/c36-32-27(34(39)40)20-21-28-31(32)33(30-22-23-12-10-11-19-29(23)41-30)37-38(28)35(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26/h1-22H,(H,39,40)
InChIKeyJEILUJXFQRUDPJ-UHFFFAOYSA-N
MW554.65 g/mol
LogP8.60
Rot. Bonds6

About 3-(1-benzothiophen-2-yl)-4-fluoro-1-tritylindazole-5-carboxylic acid

3-(1-benzothiophen-2-yl)-4-fluoro-1-tritylindazole-5-carboxylic acid (PubChem CID 22260798) has the molecular formula C35H23FN2O2S and a molecular weight of 554.65 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-4-fluoro-1-tritylindazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-4-fluoro-1-tritylindazole-5-carboxylic acid
PubChem CID22260798
Molecular FormulaC35H23FN2O2S
Molecular Weight554.65 g/mol
Exact Mass554.15
IUPAC Name3-(1-benzothiophen-2-yl)-4-fluoro-1-tritylindazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c(-c3cc4ccccc4s3)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1F
InChIInChI=1S/C35H23FN2O2S/c36-32-27(34(39)40)20-21-28-31(32)33(30-22-23-12-10-11-19-29(23)41-30)37-38(28)35(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26/h1-22H,(H,39,40)
InChIKeyJEILUJXFQRUDPJ-UHFFFAOYSA-N
XLogP8.60
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-4-fluoro-1-tritylindazole-5-carboxylic acid?
The IUPAC name of 3-(1-benzothiophen-2-yl)-4-fluoro-1-tritylindazole-5-carboxylic acid (CID 22260798) is 3-(1-benzothiophen-2-yl)-4-fluoro-1-tritylindazole-5-carboxylic acid.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-4-fluoro-1-tritylindazole-5-carboxylic acid?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-4-fluoro-1-tritylindazole-5-carboxylic acid is O=C(O)c1ccc2c(c(-c3cc4ccccc4s3)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1F.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-4-fluoro-1-tritylindazole-5-carboxylic acid?
The InChIKey is JEILUJXFQRUDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23FN2O2S/c36-32-27(34(39)40)20-21-28-31(32)33(30-22-23-12-10-11-19-29(23)41-30)37-38(28)35(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26/h1-22H,(H,39,40).
What are the key properties of 3-(1-benzothiophen-2-yl)-4-fluoro-1-tritylindazole-5-carboxylic acid?
3-(1-benzothiophen-2-yl)-4-fluoro-1-tritylindazole-5-carboxylic acid has a molecular weight of 554.65 g/mol, XLogP of 8.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-4-fluoro-1-tritylindazole-5-carboxylic acid is sourced from PubChem (CID 22260798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).