4,5-bis(2,5-dimethylthiophen-3-yl)-2,1,3-benzothiadiazole

C18H16N2S3 — CID 102165882

IUPAC4,5-bis(2,5-dimethylthiophen-3-yl)-2,1,3-benzothiadiazole
SMILESCc1cc(-c2ccc3nsnc3c2-c2cc(C)sc2C)c(C)s1
InChIInChI=1S/C18H16N2S3/c1-9-7-14(11(3)21-9)13-5-6-16-18(20-23-19-16)17(13)15-8-10(2)22-12(15)4/h5-8H,1-4H3
InChIKeySROWRZPXMGWCHT-UHFFFAOYSA-N
MW356.54 g/mol
LogP6.38
Rot. Bonds2

About 4,5-bis(2,5-dimethylthiophen-3-yl)-2,1,3-benzothiadiazole

4,5-bis(2,5-dimethylthiophen-3-yl)-2,1,3-benzothiadiazole (PubChem CID 102165882) has the molecular formula C18H16N2S3 and a molecular weight of 356.54 g/mol. Its IUPAC name is 4,5-bis(2,5-dimethylthiophen-3-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,5-bis(2,5-dimethylthiophen-3-yl)-2,1,3-benzothiadiazole
PubChem CID102165882
Molecular FormulaC18H16N2S3
Molecular Weight356.54 g/mol
Exact Mass356.05
IUPAC Name4,5-bis(2,5-dimethylthiophen-3-yl)-2,1,3-benzothiadiazole
SMILESCc1cc(-c2ccc3nsnc3c2-c2cc(C)sc2C)c(C)s1
InChIInChI=1S/C18H16N2S3/c1-9-7-14(11(3)21-9)13-5-6-16-18(20-23-19-16)17(13)15-8-10(2)22-12(15)4/h5-8H,1-4H3
InChIKeySROWRZPXMGWCHT-UHFFFAOYSA-N
XLogP6.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.54
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(2,5-dimethylthiophen-3-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4,5-bis(2,5-dimethylthiophen-3-yl)-2,1,3-benzothiadiazole (CID 102165882) is 4,5-bis(2,5-dimethylthiophen-3-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,5-bis(2,5-dimethylthiophen-3-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4,5-bis(2,5-dimethylthiophen-3-yl)-2,1,3-benzothiadiazole is Cc1cc(-c2ccc3nsnc3c2-c2cc(C)sc2C)c(C)s1.
What is the InChIKey of 4,5-bis(2,5-dimethylthiophen-3-yl)-2,1,3-benzothiadiazole?
The InChIKey is SROWRZPXMGWCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2S3/c1-9-7-14(11(3)21-9)13-5-6-16-18(20-23-19-16)17(13)15-8-10(2)22-12(15)4/h5-8H,1-4H3.
What are the key properties of 4,5-bis(2,5-dimethylthiophen-3-yl)-2,1,3-benzothiadiazole?
4,5-bis(2,5-dimethylthiophen-3-yl)-2,1,3-benzothiadiazole has a molecular weight of 356.54 g/mol, XLogP of 6.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(2,5-dimethylthiophen-3-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 102165882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).