3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole

C35H26N2OS — CID 141058510

IUPAC3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole
SMILESCOc1ccc2c(-c3cc4ccccc4s3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2c1
InChIInChI=1S/C35H26N2OS/c1-38-29-21-22-30-31(24-29)37(36-34(30)33-23-25-13-11-12-20-32(25)39-33)35(26-14-5-2-6-15-26,27-16-7-3-8-17-27)28-18-9-4-10-19-28/h2-24H,1H3
InChIKeyKEURXKNQKNZMER-UHFFFAOYSA-N
MW522.67 g/mol
LogP8.77
Rot. Bonds6

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

3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole (PubChem CID 141058510) has the molecular formula C35H26N2OS and a molecular weight of 522.67 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole
PubChem CID141058510
Molecular FormulaC35H26N2OS
Molecular Weight522.67 g/mol
Exact Mass522.18
IUPAC Name3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole
SMILESCOc1ccc2c(-c3cc4ccccc4s3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2c1
InChIInChI=1S/C35H26N2OS/c1-38-29-21-22-30-31(24-29)37(36-34(30)33-23-25-13-11-12-20-32(25)39-33)35(26-14-5-2-6-15-26,27-16-7-3-8-17-27)28-18-9-4-10-19-28/h2-24H,1H3
InChIKeyKEURXKNQKNZMER-UHFFFAOYSA-N
XLogP8.77
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.67
LogP ≤ 58.77
H-Bond Donors ≤ 50
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)-6-methoxy-1-tritylindazole?
The IUPAC name of 3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole (CID 141058510) is 3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole is COc1ccc2c(-c3cc4ccccc4s3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2c1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole?
The InChIKey is KEURXKNQKNZMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N2OS/c1-38-29-21-22-30-31(24-29)37(36-34(30)33-23-25-13-11-12-20-32(25)39-33)35(26-14-5-2-6-15-26,27-16-7-3-8-17-27)28-18-9-4-10-19-28/h2-24H,1H3.
What are the key properties of 3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole?
3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole has a molecular weight of 522.67 g/mol, XLogP of 8.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole is sourced from PubChem (CID 141058510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).