5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid

C30H21N3O5S — CID 151344376

IUPAC5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2C#Cc2ccc(C(=O)O)nc2)c2ncccc12
InChIInChI=1S/C30H21N3O5S/c1-38-27-15-16-28(29-24(27)8-5-17-31-29)39(36,37)33-25-14-12-22(21-6-3-2-4-7-21)18-23(25)11-9-20-10-13-26(30(34)35)32-19-20/h2-8,10,12-19,33H,1H3,(H,34,35)
InChIKeyOLDLVDHKRLRFLH-UHFFFAOYSA-N
MW535.58 g/mol
LogP5.20
Rot. Bonds6

About 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid

5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid (PubChem CID 151344376) has the molecular formula C30H21N3O5S and a molecular weight of 535.58 g/mol. Its IUPAC name is 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid
PubChem CID151344376
Molecular FormulaC30H21N3O5S
Molecular Weight535.58 g/mol
Exact Mass535.12
IUPAC Name5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2C#Cc2ccc(C(=O)O)nc2)c2ncccc12
InChIInChI=1S/C30H21N3O5S/c1-38-27-15-16-28(29-24(27)8-5-17-31-29)39(36,37)33-25-14-12-22(21-6-3-2-4-7-21)18-23(25)11-9-20-10-13-26(30(34)35)32-19-20/h2-8,10,12-19,33H,1H3,(H,34,35)
InChIKeyOLDLVDHKRLRFLH-UHFFFAOYSA-N
XLogP5.20
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.58
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid (CID 151344376) is 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid is COc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2C#Cc2ccc(C(=O)O)nc2)c2ncccc12.
What is the InChIKey of 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid?
The InChIKey is OLDLVDHKRLRFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3O5S/c1-38-27-15-16-28(29-24(27)8-5-17-31-29)39(36,37)33-25-14-12-22(21-6-3-2-4-7-21)18-23(25)11-9-20-10-13-26(30(34)35)32-19-20/h2-8,10,12-19,33H,1H3,(H,34,35).
What are the key properties of 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid?
5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid has a molecular weight of 535.58 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 151344376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).