4-bromo-7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole

C20H19BrF2N2S3 — CID 146288486

IUPAC4-bromo-7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole
SMILESCCCCC(CC)Cc1cc2sc(-c3c(F)c(F)c(Br)c4nsnc34)cc2s1
InChIInChI=1S/C20H19BrF2N2S3/c1-3-5-6-10(4-2)7-11-8-12-13(26-11)9-14(27-12)15-17(22)18(23)16(21)20-19(15)24-28-25-20/h8-10H,3-7H2,1-2H3
InChIKeyRECDAMVJSZBFDT-UHFFFAOYSA-N
MW501.49 g/mol
LogP8.43
Rot. Bonds7

About 4-bromo-7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole

4-bromo-7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole (PubChem CID 146288486) has the molecular formula C20H19BrF2N2S3 and a molecular weight of 501.49 g/mol. Its IUPAC name is 4-bromo-7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-bromo-7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole
PubChem CID146288486
Molecular FormulaC20H19BrF2N2S3
Molecular Weight501.49 g/mol
Exact Mass499.99
IUPAC Name4-bromo-7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole
SMILESCCCCC(CC)Cc1cc2sc(-c3c(F)c(F)c(Br)c4nsnc34)cc2s1
InChIInChI=1S/C20H19BrF2N2S3/c1-3-5-6-10(4-2)7-11-8-12-13(26-11)9-14(27-12)15-17(22)18(23)16(21)20-19(15)24-28-25-20/h8-10H,3-7H2,1-2H3
InChIKeyRECDAMVJSZBFDT-UHFFFAOYSA-N
XLogP8.43
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.49
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole?
The IUPAC name of 4-bromo-7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole (CID 146288486) is 4-bromo-7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-bromo-7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole?
The canonical SMILES for 4-bromo-7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole is CCCCC(CC)Cc1cc2sc(-c3c(F)c(F)c(Br)c4nsnc34)cc2s1.
What is the InChIKey of 4-bromo-7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole?
The InChIKey is RECDAMVJSZBFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF2N2S3/c1-3-5-6-10(4-2)7-11-8-12-13(26-11)9-14(27-12)15-17(22)18(23)16(21)20-19(15)24-28-25-20/h8-10H,3-7H2,1-2H3.
What are the key properties of 4-bromo-7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole?
4-bromo-7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole has a molecular weight of 501.49 g/mol, XLogP of 8.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-[2-(2-ethylhexyl)thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole is sourced from PubChem (CID 146288486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).