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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Related Compounds

4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-7-[5-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 102170175
7-methyl-4-[5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 129180998
4,7-bis[5-[3-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 164763916
4-(4-hexyl-5-methylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 147935099
4,7-bis(5-methylthiophen-2-yl)-2,1,3-benzoselenadiazole
CID 140616520
4,7-bis[5-(2-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 58610797
2-(2,4-dimethylphenyl)-5-ethylthiophene
CID 167264133
5,8-bis(5-methylthiophen-2-yl)quinoxaline
CID 58982512
acetylene;ethane;2-ethyl-5-methylthiophene
CID 143080420
trimethyl-[4-[5-[4-[5-(4-trimethylsilyloxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]phenoxy]silane
CID 123385458
2-[4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethynyl-trimethylsilane
CID 102290161
7-[5-[5-(5-butylthiophen-2-yl)-1-methylpyrrol-2-yl]thiophen-2-yl]-4-[5-[1-methyl-5-(5-phenylthiophen-2-yl)pyrrol-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 163721558

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).