3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carboxylic acid

C36H26N2O3S — CID 141058523

IUPAC3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carboxylic acid
SMILESCOc1cc2c(cc1C(=O)O)c(-c1cc3ccccc3s1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H26N2O3S/c1-41-31-23-30-28(22-29(31)35(39)40)34(33-21-24-13-11-12-20-32(24)42-33)37-38(30)36(25-14-5-2-6-15-25,26-16-7-3-8-17-26)27-18-9-4-10-19-27/h2-23H,1H3,(H,39,40)
InChIKeyQMNVRZUQIBRFDC-UHFFFAOYSA-N
MW566.68 g/mol
LogP8.47
Rot. Bonds7

About 3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carboxylic acid

3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carboxylic acid (PubChem CID 141058523) has the molecular formula C36H26N2O3S and a molecular weight of 566.68 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carboxylic acid
PubChem CID141058523
Molecular FormulaC36H26N2O3S
Molecular Weight566.68 g/mol
Exact Mass566.17
IUPAC Name3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carboxylic acid
SMILESCOc1cc2c(cc1C(=O)O)c(-c1cc3ccccc3s1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H26N2O3S/c1-41-31-23-30-28(22-29(31)35(39)40)34(33-21-24-13-11-12-20-32(24)42-33)37-38(30)36(25-14-5-2-6-15-25,26-16-7-3-8-17-26)27-18-9-4-10-19-27/h2-23H,1H3,(H,39,40)
InChIKeyQMNVRZUQIBRFDC-UHFFFAOYSA-N
XLogP8.47
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carboxylic acid 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

3-(1-Benzothiophen-2-yl)-4-fluoro-1-tritylindazole-5-carboxylic acid
CID 22260798
Methyl 3-(1-benzothiophen-2-yl)-4-fluoro-1-tritylindazole-5-carboxylate
CID 68420942
Methyl 3-(1-benzothiophen-2-yl)-1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-4-fluoroindazole-5-carboxylate
CID 68420943
ethyl 3-[(E)-2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylate
CID 68930028
Ethyl 3-[2-(3-fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylate
CID 68930031
3-[(E)-2-(3-fluorophenyl)-vinyl]-4-methoxy-1-trityl-1H-indazole-5-carboxylic acid
CID 68931082
3-[2-(3-Fluorophenyl)ethenyl]-4-methoxy-1-tritylindazole-5-carboxylic acid
CID 68931086
1-(2-Amino-2-oxo-1-thiophen-2-ylethyl)-3-[2-(4-fluorophenyl)ethenyl]-4-methoxyindazole-5-carboxylic acid
CID 69777153
3-(1-Benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carbonitrile
CID 22260658
3-(1-benzothiophen-2-yl)-6-methoxy-1H-indazole-5-carboxylic acid
CID 22260790
3-(1-benzothiophen-2-yl)-4-methoxy-1H-indazole-5-carboxylic acid
CID 22260859
3-Ethenyl-4-methoxy-1-tritylindazole-5-carboxylic acid
CID 23070152

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carboxylic acid?
The IUPAC name of 3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carboxylic acid (CID 141058523) is 3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carboxylic acid.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carboxylic acid?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carboxylic acid is COc1cc2c(cc1C(=O)O)c(-c1cc3ccccc3s1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carboxylic acid?
The InChIKey is QMNVRZUQIBRFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N2O3S/c1-41-31-23-30-28(22-29(31)35(39)40)34(33-21-24-13-11-12-20-32(24)42-33)37-38(30)36(25-14-5-2-6-15-25,26-16-7-3-8-17-26)27-18-9-4-10-19-27/h2-23H,1H3,(H,39,40).
What are the key properties of 3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carboxylic acid?
3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carboxylic acid has a molecular weight of 566.68 g/mol, XLogP of 8.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carboxylic acid is sourced from PubChem (CID 141058523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).