[5-amino-3-(1-benzothiophen-2-yl)-4-methoxyindazol-1-yl]thallium

C16H12N3OSTl — CID 154534088

IUPAC[5-amino-3-(1-benzothiophen-2-yl)-4-methoxyindazol-1-yl]thallium
SMILESCOc1c(N)ccc2c1c(-c1cc3ccccc3s1)nn2[Tl]
InChIInChI=1S/C16H12N3OS.Tl/c1-20-16-10(17)6-7-11-14(16)15(19-18-11)13-8-9-4-2-3-5-12(9)21-13;/h2-8H,17H2,1H3;/q-1;+1
InChIKeySHIUVFPECRLEPM-UHFFFAOYSA-N
MW498.74 g/mol
LogP3.44
Rot. Bonds2

About [5-amino-3-(1-benzothiophen-2-yl)-4-methoxyindazol-1-yl]thallium

[5-amino-3-(1-benzothiophen-2-yl)-4-methoxyindazol-1-yl]thallium (PubChem CID 154534088) has the molecular formula C16H12N3OSTl and a molecular weight of 498.74 g/mol. Its IUPAC name is [5-amino-3-(1-benzothiophen-2-yl)-4-methoxyindazol-1-yl]thallium.

Molecular Properties

Compound Name[5-amino-3-(1-benzothiophen-2-yl)-4-methoxyindazol-1-yl]thallium
PubChem CID154534088
Molecular FormulaC16H12N3OSTl
Molecular Weight498.74 g/mol
Exact Mass499.04
IUPAC Name[5-amino-3-(1-benzothiophen-2-yl)-4-methoxyindazol-1-yl]thallium
SMILESCOc1c(N)ccc2c1c(-c1cc3ccccc3s1)nn2[Tl]
InChIInChI=1S/C16H12N3OS.Tl/c1-20-16-10(17)6-7-11-14(16)15(19-18-11)13-8-9-4-2-3-5-12(9)21-13;/h2-8H,17H2,1H3;/q-1;+1
InChIKeySHIUVFPECRLEPM-UHFFFAOYSA-N
XLogP3.44
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.74
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(1-benzothiophen-2-yl)-4-methoxyindazol-1-yl]thallium?
The IUPAC name of [5-amino-3-(1-benzothiophen-2-yl)-4-methoxyindazol-1-yl]thallium (CID 154534088) is [5-amino-3-(1-benzothiophen-2-yl)-4-methoxyindazol-1-yl]thallium.
What is the SMILES notation for [5-amino-3-(1-benzothiophen-2-yl)-4-methoxyindazol-1-yl]thallium?
The canonical SMILES for [5-amino-3-(1-benzothiophen-2-yl)-4-methoxyindazol-1-yl]thallium is COc1c(N)ccc2c1c(-c1cc3ccccc3s1)nn2[Tl].
What is the InChIKey of [5-amino-3-(1-benzothiophen-2-yl)-4-methoxyindazol-1-yl]thallium?
The InChIKey is SHIUVFPECRLEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N3OS.Tl/c1-20-16-10(17)6-7-11-14(16)15(19-18-11)13-8-9-4-2-3-5-12(9)21-13;/h2-8H,17H2,1H3;/q-1;+1.
What are the key properties of [5-amino-3-(1-benzothiophen-2-yl)-4-methoxyindazol-1-yl]thallium?
[5-amino-3-(1-benzothiophen-2-yl)-4-methoxyindazol-1-yl]thallium has a molecular weight of 498.74 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(1-benzothiophen-2-yl)-4-methoxyindazol-1-yl]thallium is sourced from PubChem (CID 154534088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).