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

C21H18ClFN2S2 — CID 146288565

IUPAC4-chloro-7-[5-[2-fluoro-4-(3-methylbutyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCC(C)CCc1ccc(-c2ccc(-c3ccc(Cl)c4nsnc34)s2)c(F)c1
InChIInChI=1S/C21H18ClFN2S2/c1-12(2)3-4-13-5-6-14(17(23)11-13)18-9-10-19(26-18)15-7-8-16(22)21-20(15)24-27-25-21/h5-12H,3-4H2,1-2H3
InChIKeyHMHURQKPVICWRO-UHFFFAOYSA-N
MW416.97 g/mol
LogP7.47
Rot. Bonds5

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

4-chloro-7-[5-[2-fluoro-4-(3-methylbutyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 146288565) has the molecular formula C21H18ClFN2S2 and a molecular weight of 416.97 g/mol. Its IUPAC name is 4-chloro-7-[5-[2-fluoro-4-(3-methylbutyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-chloro-7-[5-[2-fluoro-4-(3-methylbutyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID146288565
Molecular FormulaC21H18ClFN2S2
Molecular Weight416.97 g/mol
Exact Mass416.06
IUPAC Name4-chloro-7-[5-[2-fluoro-4-(3-methylbutyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCC(C)CCc1ccc(-c2ccc(-c3ccc(Cl)c4nsnc34)s2)c(F)c1
InChIInChI=1S/C21H18ClFN2S2/c1-12(2)3-4-13-5-6-14(17(23)11-13)18-9-10-19(26-18)15-7-8-16(22)21-20(15)24-27-25-21/h5-12H,3-4H2,1-2H3
InChIKeyHMHURQKPVICWRO-UHFFFAOYSA-N
XLogP7.47
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.97
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[5-[2-fluoro-4-(3-methylbutyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-chloro-7-[5-[2-fluoro-4-(3-methylbutyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole (CID 146288565) is 4-chloro-7-[5-[2-fluoro-4-(3-methylbutyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-chloro-7-[5-[2-fluoro-4-(3-methylbutyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-chloro-7-[5-[2-fluoro-4-(3-methylbutyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole is CC(C)CCc1ccc(-c2ccc(-c3ccc(Cl)c4nsnc34)s2)c(F)c1.
What is the InChIKey of 4-chloro-7-[5-[2-fluoro-4-(3-methylbutyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is HMHURQKPVICWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2S2/c1-12(2)3-4-13-5-6-14(17(23)11-13)18-9-10-19(26-18)15-7-8-16(22)21-20(15)24-27-25-21/h5-12H,3-4H2,1-2H3.
What are the key properties of 4-chloro-7-[5-[2-fluoro-4-(3-methylbutyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
4-chloro-7-[5-[2-fluoro-4-(3-methylbutyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 416.97 g/mol, XLogP of 7.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[5-[2-fluoro-4-(3-methylbutyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 146288565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).