4-(4-methoxyphenyl)-7-(2-pyridin-2-ylethynyl)-2,1,3-benzothiadiazole

C20H13N3OS — CID 101433970

IUPAC4-(4-methoxyphenyl)-7-(2-pyridin-2-ylethynyl)-2,1,3-benzothiadiazole
SMILESCOc1ccc(-c2ccc(C#Cc3ccccn3)c3nsnc23)cc1
InChIInChI=1S/C20H13N3OS/c1-24-17-10-6-14(7-11-17)18-12-8-15(19-20(18)23-25-22-19)5-9-16-4-2-3-13-21-16/h2-4,6-8,10-13H,1H3
InChIKeyGRAISGLPRHQFJX-UHFFFAOYSA-N
MW343.41 g/mol
LogP4.16
Rot. Bonds2

About 4-(4-methoxyphenyl)-7-(2-pyridin-2-ylethynyl)-2,1,3-benzothiadiazole

4-(4-methoxyphenyl)-7-(2-pyridin-2-ylethynyl)-2,1,3-benzothiadiazole (PubChem CID 101433970) has the molecular formula C20H13N3OS and a molecular weight of 343.41 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-7-(2-pyridin-2-ylethynyl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-7-(2-pyridin-2-ylethynyl)-2,1,3-benzothiadiazole
PubChem CID101433970
Molecular FormulaC20H13N3OS
Molecular Weight343.41 g/mol
Exact Mass343.08
IUPAC Name4-(4-methoxyphenyl)-7-(2-pyridin-2-ylethynyl)-2,1,3-benzothiadiazole
SMILESCOc1ccc(-c2ccc(C#Cc3ccccn3)c3nsnc23)cc1
InChIInChI=1S/C20H13N3OS/c1-24-17-10-6-14(7-11-17)18-12-8-15(19-20(18)23-25-22-19)5-9-16-4-2-3-13-21-16/h2-4,6-8,10-13H,1H3
InChIKeyGRAISGLPRHQFJX-UHFFFAOYSA-N
XLogP4.16
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(4-methoxyphenyl)-7-(2-pyridin-2-ylethynyl)-2,1,3-benzothiadiazole with MolForge

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Related Compounds

N-butylharmine
CID 486624
1,6-Bis(4-propan-2-yloxyphenyl)indole
CID 134179284
N-Ethylharmine
CID 486623
9H-Pyrido[3,4-b]indole, 7-methoxy-1,9-dimethyl-
CID 486622
DYRK1A/B Inhibitor AnnH31
CID 9881447
4-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)-N,N-dimethylbutan-1-amine
CID 54575718
7-Methoxy-1-methyl-9-pentylpyrido[3,4-b]indole
CID 118386818
6-methoxy-2,9-dimethyl-9H-beta-carbolin-2-ium
CID 44419694
6-methoxy-1,9-dimethyl-9H-pyrido[3,4-b]indole
CID 211174
2-benzyl-1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
CID 25154820
2-(1-(4-methoxybenzyl)-1H-indol-3-yl)-N,N-dimethylethanamine
CID 44438728
2-Benzyl-9-butyl-1-methyl-7-octoxypyrido[3,4-b]indol-2-ium bromide
CID 71575373

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-7-(2-pyridin-2-ylethynyl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-(4-methoxyphenyl)-7-(2-pyridin-2-ylethynyl)-2,1,3-benzothiadiazole (CID 101433970) is 4-(4-methoxyphenyl)-7-(2-pyridin-2-ylethynyl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-(4-methoxyphenyl)-7-(2-pyridin-2-ylethynyl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-(4-methoxyphenyl)-7-(2-pyridin-2-ylethynyl)-2,1,3-benzothiadiazole is COc1ccc(-c2ccc(C#Cc3ccccn3)c3nsnc23)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-7-(2-pyridin-2-ylethynyl)-2,1,3-benzothiadiazole?
The InChIKey is GRAISGLPRHQFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3OS/c1-24-17-10-6-14(7-11-17)18-12-8-15(19-20(18)23-25-22-19)5-9-16-4-2-3-13-21-16/h2-4,6-8,10-13H,1H3.
What are the key properties of 4-(4-methoxyphenyl)-7-(2-pyridin-2-ylethynyl)-2,1,3-benzothiadiazole?
4-(4-methoxyphenyl)-7-(2-pyridin-2-ylethynyl)-2,1,3-benzothiadiazole has a molecular weight of 343.41 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-7-(2-pyridin-2-ylethynyl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 101433970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).