4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)-2,1,3-benzothiadiazole

C17H14N4O2S2 — CID 24590337

IUPAC4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C17H14N4O2S2/c22-25(23,16-7-3-6-15-17(16)20-24-19-15)21-9-8-14-12(10-21)11-4-1-2-5-13(11)18-14/h1-7,18H,8-10H2
InChIKeyADXZFDFMVSAEPM-UHFFFAOYSA-N
MW370.46 g/mol
LogP2.92
Rot. Bonds2

About 4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)-2,1,3-benzothiadiazole

4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)-2,1,3-benzothiadiazole (PubChem CID 24590337) has the molecular formula C17H14N4O2S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)-2,1,3-benzothiadiazole
PubChem CID24590337
Molecular FormulaC17H14N4O2S2
Molecular Weight370.46 g/mol
Exact Mass370.06
IUPAC Name4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C17H14N4O2S2/c22-25(23,16-7-3-6-15-17(16)20-24-19-15)21-9-8-14-12(10-21)11-4-1-2-5-13(11)18-14/h1-7,18H,8-10H2
InChIKeyADXZFDFMVSAEPM-UHFFFAOYSA-N
XLogP2.92
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)-2,1,3-benzothiadiazole (CID 24590337) is 4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)-2,1,3-benzothiadiazole is O=S(=O)(c1cccc2nsnc12)N1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of 4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)-2,1,3-benzothiadiazole?
The InChIKey is ADXZFDFMVSAEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S2/c22-25(23,16-7-3-6-15-17(16)20-24-19-15)21-9-8-14-12(10-21)11-4-1-2-5-13(11)18-14/h1-7,18H,8-10H2.
What are the key properties of 4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)-2,1,3-benzothiadiazole?
4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)-2,1,3-benzothiadiazole has a molecular weight of 370.46 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 24590337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).