4,7-bis(5-thiophen-2-ylthiophen-2-yl)-2,1,3-benzothiadiazole

C22H12N2S5 — CID 58612959

IUPAC4,7-bis(5-thiophen-2-ylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESc1csc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)c4nsnc34)s2)c1
InChIInChI=1S/C22H12N2S5/c1-3-17(25-11-1)19-9-7-15(27-19)13-5-6-14(22-21(13)23-29-24-22)16-8-10-20(28-16)18-4-2-12-26-18/h1-12H
InChIKeyFXRHKNFVGNEYRO-UHFFFAOYSA-N
MW464.69 g/mol
LogP8.61
Rot. Bonds4

About 4,7-bis(5-thiophen-2-ylthiophen-2-yl)-2,1,3-benzothiadiazole

4,7-bis(5-thiophen-2-ylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 58612959) has the molecular formula C22H12N2S5 and a molecular weight of 464.69 g/mol. Its IUPAC name is 4,7-bis(5-thiophen-2-ylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis(5-thiophen-2-ylthiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID58612959
Molecular FormulaC22H12N2S5
Molecular Weight464.69 g/mol
Exact Mass463.96
IUPAC Name4,7-bis(5-thiophen-2-ylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESc1csc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)c4nsnc34)s2)c1
InChIInChI=1S/C22H12N2S5/c1-3-17(25-11-1)19-9-7-15(27-19)13-5-6-14(22-21(13)23-29-24-22)16-8-10-20(28-16)18-4-2-12-26-18/h1-12H
InChIKeyFXRHKNFVGNEYRO-UHFFFAOYSA-N
XLogP8.61
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis(5-thiophen-2-ylthiophen-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis(5-thiophen-2-ylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 58612959) is 4,7-bis(5-thiophen-2-ylthiophen-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis(5-thiophen-2-ylthiophen-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis(5-thiophen-2-ylthiophen-2-yl)-2,1,3-benzothiadiazole is c1csc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)c4nsnc34)s2)c1.
What is the InChIKey of 4,7-bis(5-thiophen-2-ylthiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is FXRHKNFVGNEYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2S5/c1-3-17(25-11-1)19-9-7-15(27-19)13-5-6-14(22-21(13)23-29-24-22)16-8-10-20(28-16)18-4-2-12-26-18/h1-12H.
What are the key properties of 4,7-bis(5-thiophen-2-ylthiophen-2-yl)-2,1,3-benzothiadiazole?
4,7-bis(5-thiophen-2-ylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 464.69 g/mol, XLogP of 8.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(5-thiophen-2-ylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 58612959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).