4-(5-ethylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole

C17H14N2S3 — CID 169075394

IUPAC4-(5-ethylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCc1ccc(-c2ccc(-c3ccc(C)s3)c3nsnc23)s1
InChIInChI=1S/C17H14N2S3/c1-3-11-5-9-15(21-11)13-7-6-12(14-8-4-10(2)20-14)16-17(13)19-22-18-16/h4-9H,3H2,1-2H3
InChIKeyYPBHRUMTMIWHDT-UHFFFAOYSA-N
MW342.51 g/mol
LogP6.02
Rot. Bonds3

About 4-(5-ethylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole

4-(5-ethylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 169075394) has the molecular formula C17H14N2S3 and a molecular weight of 342.51 g/mol. Its IUPAC name is 4-(5-ethylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-(5-ethylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID169075394
Molecular FormulaC17H14N2S3
Molecular Weight342.51 g/mol
Exact Mass342.03
IUPAC Name4-(5-ethylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCc1ccc(-c2ccc(-c3ccc(C)s3)c3nsnc23)s1
InChIInChI=1S/C17H14N2S3/c1-3-11-5-9-15(21-11)13-7-6-12(14-8-4-10(2)20-14)16-17(13)19-22-18-16/h4-9H,3H2,1-2H3
InChIKeyYPBHRUMTMIWHDT-UHFFFAOYSA-N
XLogP6.02
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.51
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-ethylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-(5-ethylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 169075394) is 4-(5-ethylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-(5-ethylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-(5-ethylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole is CCc1ccc(-c2ccc(-c3ccc(C)s3)c3nsnc23)s1.
What is the InChIKey of 4-(5-ethylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is YPBHRUMTMIWHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2S3/c1-3-11-5-9-15(21-11)13-7-6-12(14-8-4-10(2)20-14)16-17(13)19-22-18-16/h4-9H,3H2,1-2H3.
What are the key properties of 4-(5-ethylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
4-(5-ethylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 342.51 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 169075394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).