3H-pyrrolo[2,3-e][2,1,3]benzothiadiazole

C8H5N3S — CID 13371714

IUPAC3H-pyrrolo[2,3-e][2,1,3]benzothiadiazole
SMILESc1cc2ccc3[nH]snc3c2n1
InChIInChI=1S/C8H5N3S/c1-2-6-8(11-12-10-6)7-5(1)3-4-9-7/h1-4,10H
InChIKeyHBLCJYSWQYWRKW-UHFFFAOYSA-N
MW175.22 g/mol
LogP2.17
Rot. Bonds

About 3H-pyrrolo[2,3-e][2,1,3]benzothiadiazole

3H-pyrrolo[2,3-e][2,1,3]benzothiadiazole (PubChem CID 13371714) has the molecular formula C8H5N3S and a molecular weight of 175.22 g/mol. Its IUPAC name is 3H-pyrrolo[2,3-e][2,1,3]benzothiadiazole.

Molecular Properties

Compound Name3H-pyrrolo[2,3-e][2,1,3]benzothiadiazole
PubChem CID13371714
Molecular FormulaC8H5N3S
Molecular Weight175.22 g/mol
Exact Mass175.02
IUPAC Name3H-pyrrolo[2,3-e][2,1,3]benzothiadiazole
SMILESc1cc2ccc3[nH]snc3c2n1
InChIInChI=1S/C8H5N3S/c1-2-6-8(11-12-10-6)7-5(1)3-4-9-7/h1-4,10H
InChIKeyHBLCJYSWQYWRKW-UHFFFAOYSA-N
XLogP2.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.22
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3H-pyrrolo[2,3-e][2,1,3]benzothiadiazole?
The IUPAC name of 3H-pyrrolo[2,3-e][2,1,3]benzothiadiazole (CID 13371714) is 3H-pyrrolo[2,3-e][2,1,3]benzothiadiazole.
What is the SMILES notation for 3H-pyrrolo[2,3-e][2,1,3]benzothiadiazole?
The canonical SMILES for 3H-pyrrolo[2,3-e][2,1,3]benzothiadiazole is c1cc2ccc3[nH]snc3c2n1.
What is the InChIKey of 3H-pyrrolo[2,3-e][2,1,3]benzothiadiazole?
The InChIKey is HBLCJYSWQYWRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3S/c1-2-6-8(11-12-10-6)7-5(1)3-4-9-7/h1-4,10H.
What are the key properties of 3H-pyrrolo[2,3-e][2,1,3]benzothiadiazole?
3H-pyrrolo[2,3-e][2,1,3]benzothiadiazole has a molecular weight of 175.22 g/mol, XLogP of 2.17, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-pyrrolo[2,3-e][2,1,3]benzothiadiazole is sourced from PubChem (CID 13371714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).