5-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-prop-1-en-2-ylpyridine-2-carboxylic acid

C27H21N3O4S — CID 152516697

IUPAC5-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-prop-1-en-2-ylpyridine-2-carboxylic acid
SMILESC=C(C)c1cc(C(=O)O)ncc1C#Cc1ccccc1NS(=O)(=O)c1c(C)ccc2cccnc12
InChIInChI=1S/C27H21N3O4S/c1-17(2)22-15-24(27(31)32)29-16-21(22)13-12-19-7-4-5-9-23(19)30-35(33,34)26-18(3)10-11-20-8-6-14-28-25(20)26/h4-11,14-16,30H,1H2,2-3H3,(H,31,32)
InChIKeyYGQWKXNNFCQTOS-UHFFFAOYSA-N
MW483.55 g/mol
LogP4.87
Rot. Bonds5

About 5-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-prop-1-en-2-ylpyridine-2-carboxylic acid

5-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-prop-1-en-2-ylpyridine-2-carboxylic acid (PubChem CID 152516697) has the molecular formula C27H21N3O4S and a molecular weight of 483.55 g/mol. Its IUPAC name is 5-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-prop-1-en-2-ylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-prop-1-en-2-ylpyridine-2-carboxylic acid
PubChem CID152516697
Molecular FormulaC27H21N3O4S
Molecular Weight483.55 g/mol
Exact Mass483.13
IUPAC Name5-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-prop-1-en-2-ylpyridine-2-carboxylic acid
SMILESC=C(C)c1cc(C(=O)O)ncc1C#Cc1ccccc1NS(=O)(=O)c1c(C)ccc2cccnc12
InChIInChI=1S/C27H21N3O4S/c1-17(2)22-15-24(27(31)32)29-16-21(22)13-12-19-7-4-5-9-23(19)30-35(33,34)26-18(3)10-11-20-8-6-14-28-25(20)26/h4-11,14-16,30H,1H2,2-3H3,(H,31,32)
InChIKeyYGQWKXNNFCQTOS-UHFFFAOYSA-N
XLogP4.87
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.87
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 5-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-prop-1-en-2-ylpyridine-2-carboxylic acid?
The IUPAC name of 5-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-prop-1-en-2-ylpyridine-2-carboxylic acid (CID 152516697) is 5-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-prop-1-en-2-ylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-prop-1-en-2-ylpyridine-2-carboxylic acid?
The canonical SMILES for 5-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-prop-1-en-2-ylpyridine-2-carboxylic acid is C=C(C)c1cc(C(=O)O)ncc1C#Cc1ccccc1NS(=O)(=O)c1c(C)ccc2cccnc12.
What is the InChIKey of 5-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-prop-1-en-2-ylpyridine-2-carboxylic acid?
The InChIKey is YGQWKXNNFCQTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4S/c1-17(2)22-15-24(27(31)32)29-16-21(22)13-12-19-7-4-5-9-23(19)30-35(33,34)26-18(3)10-11-20-8-6-14-28-25(20)26/h4-11,14-16,30H,1H2,2-3H3,(H,31,32).
What are the key properties of 5-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-prop-1-en-2-ylpyridine-2-carboxylic acid?
5-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-prop-1-en-2-ylpyridine-2-carboxylic acid has a molecular weight of 483.55 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-prop-1-en-2-ylpyridine-2-carboxylic acid is sourced from PubChem (CID 152516697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).