5-chloro-7-[4-(2-ethylhexyl)thiophen-2-yl]-4-thiophen-2-yl-2,1,3-benzothiadiazole

C22H23ClN2S3 — CID 137481361

IUPAC5-chloro-7-[4-(2-ethylhexyl)thiophen-2-yl]-4-thiophen-2-yl-2,1,3-benzothiadiazole
SMILESCCCCC(CC)Cc1csc(-c2cc(Cl)c(-c3cccs3)c3nsnc23)c1
InChIInChI=1S/C22H23ClN2S3/c1-3-5-7-14(4-2)10-15-11-19(27-13-15)16-12-17(23)20(18-8-6-9-26-18)22-21(16)24-28-25-22/h6,8-9,11-14H,3-5,7,10H2,1-2H3
InChIKeyYNGBKWFFBKINJZ-UHFFFAOYSA-N
MW447.09 g/mol
LogP8.56
Rot. Bonds8

About 5-chloro-7-[4-(2-ethylhexyl)thiophen-2-yl]-4-thiophen-2-yl-2,1,3-benzothiadiazole

5-chloro-7-[4-(2-ethylhexyl)thiophen-2-yl]-4-thiophen-2-yl-2,1,3-benzothiadiazole (PubChem CID 137481361) has the molecular formula C22H23ClN2S3 and a molecular weight of 447.09 g/mol. Its IUPAC name is 5-chloro-7-[4-(2-ethylhexyl)thiophen-2-yl]-4-thiophen-2-yl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5-chloro-7-[4-(2-ethylhexyl)thiophen-2-yl]-4-thiophen-2-yl-2,1,3-benzothiadiazole
PubChem CID137481361
Molecular FormulaC22H23ClN2S3
Molecular Weight447.09 g/mol
Exact Mass446.07
IUPAC Name5-chloro-7-[4-(2-ethylhexyl)thiophen-2-yl]-4-thiophen-2-yl-2,1,3-benzothiadiazole
SMILESCCCCC(CC)Cc1csc(-c2cc(Cl)c(-c3cccs3)c3nsnc23)c1
InChIInChI=1S/C22H23ClN2S3/c1-3-5-7-14(4-2)10-15-11-19(27-13-15)16-12-17(23)20(18-8-6-9-26-18)22-21(16)24-28-25-22/h6,8-9,11-14H,3-5,7,10H2,1-2H3
InChIKeyYNGBKWFFBKINJZ-UHFFFAOYSA-N
XLogP8.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.09
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[4-(2-ethylhexyl)thiophen-2-yl]-4-thiophen-2-yl-2,1,3-benzothiadiazole?
The IUPAC name of 5-chloro-7-[4-(2-ethylhexyl)thiophen-2-yl]-4-thiophen-2-yl-2,1,3-benzothiadiazole (CID 137481361) is 5-chloro-7-[4-(2-ethylhexyl)thiophen-2-yl]-4-thiophen-2-yl-2,1,3-benzothiadiazole.
What is the SMILES notation for 5-chloro-7-[4-(2-ethylhexyl)thiophen-2-yl]-4-thiophen-2-yl-2,1,3-benzothiadiazole?
The canonical SMILES for 5-chloro-7-[4-(2-ethylhexyl)thiophen-2-yl]-4-thiophen-2-yl-2,1,3-benzothiadiazole is CCCCC(CC)Cc1csc(-c2cc(Cl)c(-c3cccs3)c3nsnc23)c1.
What is the InChIKey of 5-chloro-7-[4-(2-ethylhexyl)thiophen-2-yl]-4-thiophen-2-yl-2,1,3-benzothiadiazole?
The InChIKey is YNGBKWFFBKINJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2S3/c1-3-5-7-14(4-2)10-15-11-19(27-13-15)16-12-17(23)20(18-8-6-9-26-18)22-21(16)24-28-25-22/h6,8-9,11-14H,3-5,7,10H2,1-2H3.
What are the key properties of 5-chloro-7-[4-(2-ethylhexyl)thiophen-2-yl]-4-thiophen-2-yl-2,1,3-benzothiadiazole?
5-chloro-7-[4-(2-ethylhexyl)thiophen-2-yl]-4-thiophen-2-yl-2,1,3-benzothiadiazole has a molecular weight of 447.09 g/mol, XLogP of 8.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[4-(2-ethylhexyl)thiophen-2-yl]-4-thiophen-2-yl-2,1,3-benzothiadiazole is sourced from PubChem (CID 137481361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).