4-chloro-7-[2-(4-chloro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole

C22H8Cl2N4S4 — CID 177079569

IUPAC4-chloro-7-[2-(4-chloro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole
SMILESClc1ccc(-c2cc3cc4sc(-c5ccc(Cl)c6nsnc56)cc4cc3s2)c2nsnc12
InChIInChI=1S/C22H8Cl2N4S4/c23-13-3-1-11(19-21(13)27-31-25-19)17-7-9-5-16-10(6-15(9)29-17)8-18(30-16)12-2-4-14(24)22-20(12)26-32-28-22/h1-8H
InChIKeyRQOHSCCATFTLLJ-UHFFFAOYSA-N
MW527.51 g/mol
LogP8.77
Rot. Bonds2

About 4-chloro-7-[2-(4-chloro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole

4-chloro-7-[2-(4-chloro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole (PubChem CID 177079569) has the molecular formula C22H8Cl2N4S4 and a molecular weight of 527.51 g/mol. Its IUPAC name is 4-chloro-7-[2-(4-chloro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-chloro-7-[2-(4-chloro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole
PubChem CID177079569
Molecular FormulaC22H8Cl2N4S4
Molecular Weight527.51 g/mol
Exact Mass525.90
IUPAC Name4-chloro-7-[2-(4-chloro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole
SMILESClc1ccc(-c2cc3cc4sc(-c5ccc(Cl)c6nsnc56)cc4cc3s2)c2nsnc12
InChIInChI=1S/C22H8Cl2N4S4/c23-13-3-1-11(19-21(13)27-31-25-19)17-7-9-5-16-10(6-15(9)29-17)8-18(30-16)12-2-4-14(24)22-20(12)26-32-28-22/h1-8H
InChIKeyRQOHSCCATFTLLJ-UHFFFAOYSA-N
XLogP8.77
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.51
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-chloro-7-[2-(4-chloro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[2-(4-chloro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-chloro-7-[2-(4-chloro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole (CID 177079569) is 4-chloro-7-[2-(4-chloro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-chloro-7-[2-(4-chloro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-chloro-7-[2-(4-chloro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole is Clc1ccc(-c2cc3cc4sc(-c5ccc(Cl)c6nsnc56)cc4cc3s2)c2nsnc12.
What is the InChIKey of 4-chloro-7-[2-(4-chloro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole?
The InChIKey is RQOHSCCATFTLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H8Cl2N4S4/c23-13-3-1-11(19-21(13)27-31-25-19)17-7-9-5-16-10(6-15(9)29-17)8-18(30-16)12-2-4-14(24)22-20(12)26-32-28-22/h1-8H.
What are the key properties of 4-chloro-7-[2-(4-chloro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole?
4-chloro-7-[2-(4-chloro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole has a molecular weight of 527.51 g/mol, XLogP of 8.77, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[2-(4-chloro-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 177079569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).