N-benzyl-6-[(5,7-dichloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]pyridine-3-carboxamide

C22H15Cl2N3O3S — CID 54728812

IUPACN-benzyl-6-[(5,7-dichloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccccc1)c1ccc(Sc2c(O)c3c(Cl)cc(Cl)cc3[nH]c2=O)nc1
InChIInChI=1S/C22H15Cl2N3O3S/c23-14-8-15(24)18-16(9-14)27-22(30)20(19(18)28)31-17-7-6-13(11-25-17)21(29)26-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,26,29)(H2,27,28,30)
InChIKeyZQDMIMMJKFDDJS-UHFFFAOYSA-N
MW472.35 g/mol
LogP5.02
Rot. Bonds5

About N-benzyl-6-[(5,7-dichloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]pyridine-3-carboxamide

N-benzyl-6-[(5,7-dichloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]pyridine-3-carboxamide (PubChem CID 54728812) has the molecular formula C22H15Cl2N3O3S and a molecular weight of 472.35 g/mol. Its IUPAC name is N-benzyl-6-[(5,7-dichloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-[(5,7-dichloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]pyridine-3-carboxamide
PubChem CID54728812
Molecular FormulaC22H15Cl2N3O3S
Molecular Weight472.35 g/mol
Exact Mass471.02
IUPAC NameN-benzyl-6-[(5,7-dichloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccccc1)c1ccc(Sc2c(O)c3c(Cl)cc(Cl)cc3[nH]c2=O)nc1
InChIInChI=1S/C22H15Cl2N3O3S/c23-14-8-15(24)18-16(9-14)27-22(30)20(19(18)28)31-17-7-6-13(11-25-17)21(29)26-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,26,29)(H2,27,28,30)
InChIKeyZQDMIMMJKFDDJS-UHFFFAOYSA-N
XLogP5.02
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.35
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-benzyl-6-[(5,7-dichloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]pyridine-3-carboxamide 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 N-benzyl-6-[(5,7-dichloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-benzyl-6-[(5,7-dichloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]pyridine-3-carboxamide (CID 54728812) is N-benzyl-6-[(5,7-dichloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-benzyl-6-[(5,7-dichloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-benzyl-6-[(5,7-dichloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]pyridine-3-carboxamide is O=C(NCc1ccccc1)c1ccc(Sc2c(O)c3c(Cl)cc(Cl)cc3[nH]c2=O)nc1.
What is the InChIKey of N-benzyl-6-[(5,7-dichloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]pyridine-3-carboxamide?
The InChIKey is ZQDMIMMJKFDDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3O3S/c23-14-8-15(24)18-16(9-14)27-22(30)20(19(18)28)31-17-7-6-13(11-25-17)21(29)26-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,26,29)(H2,27,28,30).
What are the key properties of N-benzyl-6-[(5,7-dichloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]pyridine-3-carboxamide?
N-benzyl-6-[(5,7-dichloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]pyridine-3-carboxamide has a molecular weight of 472.35 g/mol, XLogP of 5.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-[(5,7-dichloro-4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 54728812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).