5-(3-methylsulfonylphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid

C20H14N2O4S — CID 57393278

IUPAC5-(3-methylsulfonylphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESCS(=O)(=O)c1cccc(-c2nc3cc(C(=O)O)ccc3c3cnccc23)c1
InChIInChI=1S/C20H14N2O4S/c1-27(25,26)14-4-2-3-12(9-14)19-16-7-8-21-11-17(16)15-6-5-13(20(23)24)10-18(15)22-19/h2-11H,1H3,(H,23,24)
InChIKeyNIKHKHUOSBNYKD-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.55
Rot. Bonds3

About 5-(3-methylsulfonylphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid

5-(3-methylsulfonylphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 57393278) has the molecular formula C20H14N2O4S and a molecular weight of 378.41 g/mol. Its IUPAC name is 5-(3-methylsulfonylphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-(3-methylsulfonylphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID57393278
Molecular FormulaC20H14N2O4S
Molecular Weight378.41 g/mol
Exact Mass378.07
IUPAC Name5-(3-methylsulfonylphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESCS(=O)(=O)c1cccc(-c2nc3cc(C(=O)O)ccc3c3cnccc23)c1
InChIInChI=1S/C20H14N2O4S/c1-27(25,26)14-4-2-3-12(9-14)19-16-7-8-21-11-17(16)15-6-5-13(20(23)24)10-18(15)22-19/h2-11H,1H3,(H,23,24)
InChIKeyNIKHKHUOSBNYKD-UHFFFAOYSA-N
XLogP3.55
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-(3-methylsulfonylphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylsulfonylphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-(3-methylsulfonylphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 57393278) is 5-(3-methylsulfonylphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 5-(3-methylsulfonylphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-(3-methylsulfonylphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid is CS(=O)(=O)c1cccc(-c2nc3cc(C(=O)O)ccc3c3cnccc23)c1.
What is the InChIKey of 5-(3-methylsulfonylphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is NIKHKHUOSBNYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O4S/c1-27(25,26)14-4-2-3-12(9-14)19-16-7-8-21-11-17(16)15-6-5-13(20(23)24)10-18(15)22-19/h2-11H,1H3,(H,23,24).
What are the key properties of 5-(3-methylsulfonylphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid?
5-(3-methylsulfonylphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 378.41 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylsulfonylphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 57393278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).