4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-2,1,3-benzothiadiazole

C13H10N4O2S2 — CID 121191286

IUPAC4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1Cc2cccnc2C1
InChIInChI=1S/C13H10N4O2S2/c18-21(19,12-5-1-4-10-13(12)16-20-15-10)17-7-9-3-2-6-14-11(9)8-17/h1-6H,7-8H2
InChIKeyDKUYFUDCPWRKFD-UHFFFAOYSA-N
MW318.38 g/mol
LogP1.79
Rot. Bonds2

About 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-2,1,3-benzothiadiazole

4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-2,1,3-benzothiadiazole (PubChem CID 121191286) has the molecular formula C13H10N4O2S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-2,1,3-benzothiadiazole
PubChem CID121191286
Molecular FormulaC13H10N4O2S2
Molecular Weight318.38 g/mol
Exact Mass318.02
IUPAC Name4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1Cc2cccnc2C1
InChIInChI=1S/C13H10N4O2S2/c18-21(19,12-5-1-4-10-13(12)16-20-15-10)17-7-9-3-2-6-14-11(9)8-17/h1-6H,7-8H2
InChIKeyDKUYFUDCPWRKFD-UHFFFAOYSA-N
XLogP1.79
TPSA76.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-2,1,3-benzothiadiazole (CID 121191286) is 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-2,1,3-benzothiadiazole is O=S(=O)(c1cccc2nsnc12)N1Cc2cccnc2C1.
What is the InChIKey of 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-2,1,3-benzothiadiazole?
The InChIKey is DKUYFUDCPWRKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S2/c18-21(19,12-5-1-4-10-13(12)16-20-15-10)17-7-9-3-2-6-14-11(9)8-17/h1-6H,7-8H2.
What are the key properties of 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-2,1,3-benzothiadiazole?
4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-2,1,3-benzothiadiazole has a molecular weight of 318.38 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 121191286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).