6-(azepan-1-ylsulfonyl)-2-(7-methoxy-1-benzofuran-2-yl)quinoline-4-carboxylic acid

C25H24N2O6S — CID 5123475

IUPAC6-(azepan-1-ylsulfonyl)-2-(7-methoxy-1-benzofuran-2-yl)quinoline-4-carboxylic acid
SMILESCOc1cccc2cc(-c3cc(C(=O)O)c4cc(S(=O)(=O)N5CCCCCC5)ccc4n3)oc12
InChIInChI=1S/C25H24N2O6S/c1-32-22-8-6-7-16-13-23(33-24(16)22)21-15-19(25(28)29)18-14-17(9-10-20(18)26-21)34(30,31)27-11-4-2-3-5-12-27/h6-10,13-15H,2-5,11-12H2,1H3,(H,28,29)
InChIKeyJOLOSOCSKQTPRD-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.92
Rot. Bonds5

About 6-(azepan-1-ylsulfonyl)-2-(7-methoxy-1-benzofuran-2-yl)quinoline-4-carboxylic acid

6-(azepan-1-ylsulfonyl)-2-(7-methoxy-1-benzofuran-2-yl)quinoline-4-carboxylic acid (PubChem CID 5123475) has the molecular formula C25H24N2O6S and a molecular weight of 480.54 g/mol. Its IUPAC name is 6-(azepan-1-ylsulfonyl)-2-(7-methoxy-1-benzofuran-2-yl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-(azepan-1-ylsulfonyl)-2-(7-methoxy-1-benzofuran-2-yl)quinoline-4-carboxylic acid
PubChem CID5123475
Molecular FormulaC25H24N2O6S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC Name6-(azepan-1-ylsulfonyl)-2-(7-methoxy-1-benzofuran-2-yl)quinoline-4-carboxylic acid
SMILESCOc1cccc2cc(-c3cc(C(=O)O)c4cc(S(=O)(=O)N5CCCCCC5)ccc4n3)oc12
InChIInChI=1S/C25H24N2O6S/c1-32-22-8-6-7-16-13-23(33-24(16)22)21-15-19(25(28)29)18-14-17(9-10-20(18)26-21)34(30,31)27-11-4-2-3-5-12-27/h6-10,13-15H,2-5,11-12H2,1H3,(H,28,29)
InChIKeyJOLOSOCSKQTPRD-UHFFFAOYSA-N
XLogP4.92
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(azepan-1-ylsulfonyl)-2-(7-methoxy-1-benzofuran-2-yl)quinoline-4-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

Related Compounds

6-(diethylsulfamoyl)-2-(7-methoxy-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 3588833
2-(2-methoxy-5-methylphenyl)-6-piperidin-1-ylsulfonylquinoline-4-carboxylic acid
CID 4024988
2-(furan-2-yl)-6-pyrrolidin-1-ylsulfonylquinoline-4-carboxylic acid
CID 3494841
6-(azepan-1-ylsulfonyl)-2-pyridin-2-ylquinoline-4-carboxylic acid
CID 3969586
6,8-dichloro-2-(7-methoxy-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 5028498
2-(7-methoxy-1-benzofuran-2-yl)-7,8-dimethylquinoline-4-carboxylic acid
CID 3995413
6-pyrrolidin-1-ylsulfonyl-2-thiophen-2-ylquinoline-4-carboxylic acid
CID 3509609
5-chloro-2-(7-methoxy-1-benzofuran-2-yl)-8-methylquinoline-4-carboxylic acid
CID 4689078
N-[4-(7-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828473
1-(4-chlorophenyl)sulfonyl-N-[5-(7-methoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]piperidine-4-carboxamide
CID 40956969
N-[5-(7-methoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 40956656
(7-methoxy-1-benzofuran-2-yl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 86266931

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylsulfonyl)-2-(7-methoxy-1-benzofuran-2-yl)quinoline-4-carboxylic acid?
The IUPAC name of 6-(azepan-1-ylsulfonyl)-2-(7-methoxy-1-benzofuran-2-yl)quinoline-4-carboxylic acid (CID 5123475) is 6-(azepan-1-ylsulfonyl)-2-(7-methoxy-1-benzofuran-2-yl)quinoline-4-carboxylic acid.
What is the SMILES notation for 6-(azepan-1-ylsulfonyl)-2-(7-methoxy-1-benzofuran-2-yl)quinoline-4-carboxylic acid?
The canonical SMILES for 6-(azepan-1-ylsulfonyl)-2-(7-methoxy-1-benzofuran-2-yl)quinoline-4-carboxylic acid is COc1cccc2cc(-c3cc(C(=O)O)c4cc(S(=O)(=O)N5CCCCCC5)ccc4n3)oc12.
What is the InChIKey of 6-(azepan-1-ylsulfonyl)-2-(7-methoxy-1-benzofuran-2-yl)quinoline-4-carboxylic acid?
The InChIKey is JOLOSOCSKQTPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6S/c1-32-22-8-6-7-16-13-23(33-24(16)22)21-15-19(25(28)29)18-14-17(9-10-20(18)26-21)34(30,31)27-11-4-2-3-5-12-27/h6-10,13-15H,2-5,11-12H2,1H3,(H,28,29).
What are the key properties of 6-(azepan-1-ylsulfonyl)-2-(7-methoxy-1-benzofuran-2-yl)quinoline-4-carboxylic acid?
6-(azepan-1-ylsulfonyl)-2-(7-methoxy-1-benzofuran-2-yl)quinoline-4-carboxylic acid has a molecular weight of 480.54 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-ylsulfonyl)-2-(7-methoxy-1-benzofuran-2-yl)quinoline-4-carboxylic acid is sourced from PubChem (CID 5123475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).