2-pyridin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]quinoline-4-carboxamide

C27H20N4OS — CID 46668985

IUPAC2-pyridin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]quinoline-4-carboxamide
SMILESO=C(Nc1ccc(SCc2cccnc2)cc1)c1cc(-c2cccnc2)nc2ccccc12
InChIInChI=1S/C27H20N4OS/c32-27(30-21-9-11-22(12-10-21)33-18-19-5-3-13-28-16-19)24-15-26(20-6-4-14-29-17-20)31-25-8-2-1-7-23(24)25/h1-17H,18H2,(H,30,32)
InChIKeyWFJHLUYHNWRNFQ-UHFFFAOYSA-N
MW448.55 g/mol
LogP6.24
Rot. Bonds6

About 2-pyridin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]quinoline-4-carboxamide

2-pyridin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]quinoline-4-carboxamide (PubChem CID 46668985) has the molecular formula C27H20N4OS and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-pyridin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-pyridin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]quinoline-4-carboxamide
PubChem CID46668985
Molecular FormulaC27H20N4OS
Molecular Weight448.55 g/mol
Exact Mass448.14
IUPAC Name2-pyridin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]quinoline-4-carboxamide
SMILESO=C(Nc1ccc(SCc2cccnc2)cc1)c1cc(-c2cccnc2)nc2ccccc12
InChIInChI=1S/C27H20N4OS/c32-27(30-21-9-11-22(12-10-21)33-18-19-5-3-13-28-16-19)24-15-26(20-6-4-14-29-17-20)31-25-8-2-1-7-23(24)25/h1-17H,18H2,(H,30,32)
InChIKeyWFJHLUYHNWRNFQ-UHFFFAOYSA-N
XLogP6.24
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-pyridin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]quinoline-4-carboxamide 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

N-(4-hydroxyphenyl)-2-pyridin-3-ylquinoline-4-carboxamide
CID 39311131
N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 55619404
N-naphthalen-1-yl-2-pyridin-3-ylquinoline-4-carboxamide
CID 25180097
N-(2-hydroxyphenyl)-2-pyridin-3-ylquinoline-4-carboxamide
CID 39889991
N-[6-(dimethylamino)-3-pyridinyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 30294376
N-methyl-2-pyridin-3-ylquinoline-4-carboxamide
CID 53007972
N-[4-(cyclopentylcarbamoyl)phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 55958082
2-pyridin-3-yl-N-(pyridin-4-ylmethyl)quinoline-4-carboxamide
CID 24538422
N-(3-fluoro-4-methoxyphenyl)-2-pyridin-3-ylquinoline-4-carboxamide
CID 55868418
N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]pyridine-2-carboxamide
CID 34425101
N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 56566302
N-(6-piperidin-1-yl-3-pyridinyl)-2-pyridin-3-ylquinoline-4-carboxamide
CID 24612164

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]quinoline-4-carboxamide?
The IUPAC name of 2-pyridin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]quinoline-4-carboxamide (CID 46668985) is 2-pyridin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-pyridin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]quinoline-4-carboxamide?
The canonical SMILES for 2-pyridin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]quinoline-4-carboxamide is O=C(Nc1ccc(SCc2cccnc2)cc1)c1cc(-c2cccnc2)nc2ccccc12.
What is the InChIKey of 2-pyridin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]quinoline-4-carboxamide?
The InChIKey is WFJHLUYHNWRNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4OS/c32-27(30-21-9-11-22(12-10-21)33-18-19-5-3-13-28-16-19)24-15-26(20-6-4-14-29-17-20)31-25-8-2-1-7-23(24)25/h1-17H,18H2,(H,30,32).
What are the key properties of 2-pyridin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]quinoline-4-carboxamide?
2-pyridin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]quinoline-4-carboxamide has a molecular weight of 448.55 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 46668985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).