4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylic acid

C28H19N3O4S — CID 151812332

IUPAC4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylic acid
SMILESCc1ccc2cccnc2c1S(=O)(=O)Nc1ccccc1C#Cc1cnc(C(=O)O)c2ccccc12
InChIInChI=1S/C28H19N3O4S/c1-18-12-13-20-8-6-16-29-25(20)27(18)36(34,35)31-24-11-5-2-7-19(24)14-15-21-17-30-26(28(32)33)23-10-4-3-9-22(21)23/h2-13,16-17,31H,1H3,(H,32,33)
InChIKeySAWMXPRTCJYWIX-UHFFFAOYSA-N
MW493.54 g/mol
LogP4.99
Rot. Bonds4

About 4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylic acid

4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylic acid (PubChem CID 151812332) has the molecular formula C28H19N3O4S and a molecular weight of 493.54 g/mol. Its IUPAC name is 4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylic acid
PubChem CID151812332
Molecular FormulaC28H19N3O4S
Molecular Weight493.54 g/mol
Exact Mass493.11
IUPAC Name4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylic acid
SMILESCc1ccc2cccnc2c1S(=O)(=O)Nc1ccccc1C#Cc1cnc(C(=O)O)c2ccccc12
InChIInChI=1S/C28H19N3O4S/c1-18-12-13-20-8-6-16-29-25(20)27(18)36(34,35)31-24-11-5-2-7-19(24)14-15-21-17-30-26(28(32)33)23-10-4-3-9-22(21)23/h2-13,16-17,31H,1H3,(H,32,33)
InChIKeySAWMXPRTCJYWIX-UHFFFAOYSA-N
XLogP4.99
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylic acid?
The IUPAC name of 4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylic acid (CID 151812332) is 4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylic acid.
What is the SMILES notation for 4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylic acid?
The canonical SMILES for 4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylic acid is Cc1ccc2cccnc2c1S(=O)(=O)Nc1ccccc1C#Cc1cnc(C(=O)O)c2ccccc12.
What is the InChIKey of 4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylic acid?
The InChIKey is SAWMXPRTCJYWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O4S/c1-18-12-13-20-8-6-16-29-25(20)27(18)36(34,35)31-24-11-5-2-7-19(24)14-15-21-17-30-26(28(32)33)23-10-4-3-9-22(21)23/h2-13,16-17,31H,1H3,(H,32,33).
What are the key properties of 4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylic acid?
4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylic acid has a molecular weight of 493.54 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylic acid is sourced from PubChem (CID 151812332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).