4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,1,3-benzothiadiazole

C14H13N3O2S3 — CID 20895689

IUPAC4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCCC1c1cccs1
InChIInChI=1S/C14H13N3O2S3/c18-22(19,13-7-1-4-10-14(13)16-21-15-10)17-8-2-5-11(17)12-6-3-9-20-12/h1,3-4,6-7,9,11H,2,5,8H2
InChIKeyWBKPDABZFJQSOS-UHFFFAOYSA-N
MW351.48 g/mol
LogP3.28
Rot. Bonds3

About 4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,1,3-benzothiadiazole

4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,1,3-benzothiadiazole (PubChem CID 20895689) has the molecular formula C14H13N3O2S3 and a molecular weight of 351.48 g/mol. Its IUPAC name is 4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
PubChem CID20895689
Molecular FormulaC14H13N3O2S3
Molecular Weight351.48 g/mol
Exact Mass351.02
IUPAC Name4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCCC1c1cccs1
InChIInChI=1S/C14H13N3O2S3/c18-22(19,13-7-1-4-10-14(13)16-21-15-10)17-8-2-5-11(17)12-6-3-9-20-12/h1,3-4,6-7,9,11H,2,5,8H2
InChIKeyWBKPDABZFJQSOS-UHFFFAOYSA-N
XLogP3.28
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,1,3-benzothiadiazole (CID 20895689) is 4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,1,3-benzothiadiazole is O=S(=O)(c1cccc2nsnc12)N1CCCC1c1cccs1.
What is the InChIKey of 4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
The InChIKey is WBKPDABZFJQSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S3/c18-22(19,13-7-1-4-10-14(13)16-21-15-10)17-8-2-5-11(17)12-6-3-9-20-12/h1,3-4,6-7,9,11H,2,5,8H2.
What are the key properties of 4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,1,3-benzothiadiazole has a molecular weight of 351.48 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 20895689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).