6-fluoro-4-(2-hexyl-5-thiophen-2-yl-3H-thiophen-2-yl)-2,1,3-benzothiadiazole

C20H21FN2S3 — CID 149158806

IUPAC6-fluoro-4-(2-hexyl-5-thiophen-2-yl-3H-thiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCC1(c2cc(F)cc3nsnc23)CC=C(c2cccs2)S1
InChIInChI=1S/C20H21FN2S3/c1-2-3-4-5-9-20(10-8-18(25-20)17-7-6-11-24-17)15-12-14(21)13-16-19(15)23-26-22-16/h6-8,11-13H,2-5,9-10H2,1H3
InChIKeyJALJUTBOVHSCAI-UHFFFAOYSA-N
MW404.60 g/mol
LogP7.24
Rot. Bonds7

About 6-fluoro-4-(2-hexyl-5-thiophen-2-yl-3H-thiophen-2-yl)-2,1,3-benzothiadiazole

6-fluoro-4-(2-hexyl-5-thiophen-2-yl-3H-thiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 149158806) has the molecular formula C20H21FN2S3 and a molecular weight of 404.60 g/mol. Its IUPAC name is 6-fluoro-4-(2-hexyl-5-thiophen-2-yl-3H-thiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name6-fluoro-4-(2-hexyl-5-thiophen-2-yl-3H-thiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID149158806
Molecular FormulaC20H21FN2S3
Molecular Weight404.60 g/mol
Exact Mass404.09
IUPAC Name6-fluoro-4-(2-hexyl-5-thiophen-2-yl-3H-thiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCC1(c2cc(F)cc3nsnc23)CC=C(c2cccs2)S1
InChIInChI=1S/C20H21FN2S3/c1-2-3-4-5-9-20(10-8-18(25-20)17-7-6-11-24-17)15-12-14(21)13-16-19(15)23-26-22-16/h6-8,11-13H,2-5,9-10H2,1H3
InChIKeyJALJUTBOVHSCAI-UHFFFAOYSA-N
XLogP7.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-(2-hexyl-5-thiophen-2-yl-3H-thiophen-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 6-fluoro-4-(2-hexyl-5-thiophen-2-yl-3H-thiophen-2-yl)-2,1,3-benzothiadiazole (CID 149158806) is 6-fluoro-4-(2-hexyl-5-thiophen-2-yl-3H-thiophen-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 6-fluoro-4-(2-hexyl-5-thiophen-2-yl-3H-thiophen-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 6-fluoro-4-(2-hexyl-5-thiophen-2-yl-3H-thiophen-2-yl)-2,1,3-benzothiadiazole is CCCCCCC1(c2cc(F)cc3nsnc23)CC=C(c2cccs2)S1.
What is the InChIKey of 6-fluoro-4-(2-hexyl-5-thiophen-2-yl-3H-thiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is JALJUTBOVHSCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2S3/c1-2-3-4-5-9-20(10-8-18(25-20)17-7-6-11-24-17)15-12-14(21)13-16-19(15)23-26-22-16/h6-8,11-13H,2-5,9-10H2,1H3.
What are the key properties of 6-fluoro-4-(2-hexyl-5-thiophen-2-yl-3H-thiophen-2-yl)-2,1,3-benzothiadiazole?
6-fluoro-4-(2-hexyl-5-thiophen-2-yl-3H-thiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 404.60 g/mol, XLogP of 7.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-(2-hexyl-5-thiophen-2-yl-3H-thiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 149158806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).