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

C22H20ClFN2S2 — CID 153375913

IUPAC4-chloro-7-[5-[2-fluoro-4-(3-methylpentyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCC(C)CCc1ccc(-c2ccc(-c3ccc(Cl)c4nsnc34)s2)c(F)c1
InChIInChI=1S/C22H20ClFN2S2/c1-3-13(2)4-5-14-6-7-15(18(24)12-14)19-10-11-20(27-19)16-8-9-17(23)22-21(16)25-28-26-22/h6-13H,3-5H2,1-2H3
InChIKeyPTGKFYALNOEZQM-UHFFFAOYSA-N
MW431.00 g/mol
LogP7.86
Rot. Bonds6

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

4-chloro-7-[5-[2-fluoro-4-(3-methylpentyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 153375913) has the molecular formula C22H20ClFN2S2 and a molecular weight of 431.00 g/mol. Its IUPAC name is 4-chloro-7-[5-[2-fluoro-4-(3-methylpentyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-chloro-7-[5-[2-fluoro-4-(3-methylpentyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID153375913
Molecular FormulaC22H20ClFN2S2
Molecular Weight431.00 g/mol
Exact Mass430.07
IUPAC Name4-chloro-7-[5-[2-fluoro-4-(3-methylpentyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCC(C)CCc1ccc(-c2ccc(-c3ccc(Cl)c4nsnc34)s2)c(F)c1
InChIInChI=1S/C22H20ClFN2S2/c1-3-13(2)4-5-14-6-7-15(18(24)12-14)19-10-11-20(27-19)16-8-9-17(23)22-21(16)25-28-26-22/h6-13H,3-5H2,1-2H3
InChIKeyPTGKFYALNOEZQM-UHFFFAOYSA-N
XLogP7.86
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.00
LogP ≤ 57.86
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-methylpentyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-chloro-7-[5-[2-fluoro-4-(3-methylpentyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole (CID 153375913) is 4-chloro-7-[5-[2-fluoro-4-(3-methylpentyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-chloro-7-[5-[2-fluoro-4-(3-methylpentyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-chloro-7-[5-[2-fluoro-4-(3-methylpentyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole is CCC(C)CCc1ccc(-c2ccc(-c3ccc(Cl)c4nsnc34)s2)c(F)c1.
What is the InChIKey of 4-chloro-7-[5-[2-fluoro-4-(3-methylpentyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is PTGKFYALNOEZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2S2/c1-3-13(2)4-5-14-6-7-15(18(24)12-14)19-10-11-20(27-19)16-8-9-17(23)22-21(16)25-28-26-22/h6-13H,3-5H2,1-2H3.
What are the key properties of 4-chloro-7-[5-[2-fluoro-4-(3-methylpentyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
4-chloro-7-[5-[2-fluoro-4-(3-methylpentyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 431.00 g/mol, XLogP of 7.86, 6 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-methylpentyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 153375913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).