3-methyl-7-(4-pyridin-4-ylquinolin-6-yl)-2H-1,2,4-benzothiadiazine

C22H16N4S — CID 90976310

IUPAC3-methyl-7-(4-pyridin-4-ylquinolin-6-yl)-2H-1,2,4-benzothiadiazine
SMILESCC1=Nc2ccc(-c3ccc4nccc(-c5ccncc5)c4c3)cc2SN1
InChIInChI=1S/C22H16N4S/c1-14-25-21-5-3-17(13-22(21)27-26-14)16-2-4-20-19(12-16)18(8-11-24-20)15-6-9-23-10-7-15/h2-13H,1H3,(H,25,26)
InChIKeyUGZFVPYJHWGXHZ-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.62
Rot. Bonds2

About 3-methyl-7-(4-pyridin-4-ylquinolin-6-yl)-2H-1,2,4-benzothiadiazine

3-methyl-7-(4-pyridin-4-ylquinolin-6-yl)-2H-1,2,4-benzothiadiazine (PubChem CID 90976310) has the molecular formula C22H16N4S and a molecular weight of 368.47 g/mol. Its IUPAC name is 3-methyl-7-(4-pyridin-4-ylquinolin-6-yl)-2H-1,2,4-benzothiadiazine.

Molecular Properties

Compound Name3-methyl-7-(4-pyridin-4-ylquinolin-6-yl)-2H-1,2,4-benzothiadiazine
PubChem CID90976310
Molecular FormulaC22H16N4S
Molecular Weight368.47 g/mol
Exact Mass368.11
IUPAC Name3-methyl-7-(4-pyridin-4-ylquinolin-6-yl)-2H-1,2,4-benzothiadiazine
SMILESCC1=Nc2ccc(-c3ccc4nccc(-c5ccncc5)c4c3)cc2SN1
InChIInChI=1S/C22H16N4S/c1-14-25-21-5-3-17(13-22(21)27-26-14)16-2-4-20-19(12-16)18(8-11-24-20)15-6-9-23-10-7-15/h2-13H,1H3,(H,25,26)
InChIKeyUGZFVPYJHWGXHZ-UHFFFAOYSA-N
XLogP5.62
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(4-pyridin-4-ylquinolin-6-yl)-2H-1,2,4-benzothiadiazine?
The IUPAC name of 3-methyl-7-(4-pyridin-4-ylquinolin-6-yl)-2H-1,2,4-benzothiadiazine (CID 90976310) is 3-methyl-7-(4-pyridin-4-ylquinolin-6-yl)-2H-1,2,4-benzothiadiazine.
What is the SMILES notation for 3-methyl-7-(4-pyridin-4-ylquinolin-6-yl)-2H-1,2,4-benzothiadiazine?
The canonical SMILES for 3-methyl-7-(4-pyridin-4-ylquinolin-6-yl)-2H-1,2,4-benzothiadiazine is CC1=Nc2ccc(-c3ccc4nccc(-c5ccncc5)c4c3)cc2SN1.
What is the InChIKey of 3-methyl-7-(4-pyridin-4-ylquinolin-6-yl)-2H-1,2,4-benzothiadiazine?
The InChIKey is UGZFVPYJHWGXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4S/c1-14-25-21-5-3-17(13-22(21)27-26-14)16-2-4-20-19(12-16)18(8-11-24-20)15-6-9-23-10-7-15/h2-13H,1H3,(H,25,26).
What are the key properties of 3-methyl-7-(4-pyridin-4-ylquinolin-6-yl)-2H-1,2,4-benzothiadiazine?
3-methyl-7-(4-pyridin-4-ylquinolin-6-yl)-2H-1,2,4-benzothiadiazine has a molecular weight of 368.47 g/mol, XLogP of 5.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(4-pyridin-4-ylquinolin-6-yl)-2H-1,2,4-benzothiadiazine is sourced from PubChem (CID 90976310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).