N-butan-2-yl-2-(2-methylsulfanylphenyl)sulfanylquinoline-4-carboxamide

C21H22N2OS2 — CID 20968472

IUPACN-butan-2-yl-2-(2-methylsulfanylphenyl)sulfanylquinoline-4-carboxamide
SMILESCCC(C)NC(=O)c1cc(Sc2ccccc2SC)nc2ccccc12
InChIInChI=1S/C21H22N2OS2/c1-4-14(2)22-21(24)16-13-20(23-17-10-6-5-9-15(16)17)26-19-12-8-7-11-18(19)25-3/h5-14H,4H2,1-3H3,(H,22,24)
InChIKeyJGAZKNCCPFWSKL-UHFFFAOYSA-N
MW382.55 g/mol
LogP5.64
Rot. Bonds6

About N-butan-2-yl-2-(2-methylsulfanylphenyl)sulfanylquinoline-4-carboxamide

N-butan-2-yl-2-(2-methylsulfanylphenyl)sulfanylquinoline-4-carboxamide (PubChem CID 20968472) has the molecular formula C21H22N2OS2 and a molecular weight of 382.55 g/mol. Its IUPAC name is N-butan-2-yl-2-(2-methylsulfanylphenyl)sulfanylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-2-(2-methylsulfanylphenyl)sulfanylquinoline-4-carboxamide
PubChem CID20968472
Molecular FormulaC21H22N2OS2
Molecular Weight382.55 g/mol
Exact Mass382.12
IUPAC NameN-butan-2-yl-2-(2-methylsulfanylphenyl)sulfanylquinoline-4-carboxamide
SMILESCCC(C)NC(=O)c1cc(Sc2ccccc2SC)nc2ccccc12
InChIInChI=1S/C21H22N2OS2/c1-4-14(2)22-21(24)16-13-20(23-17-10-6-5-9-15(16)17)26-19-12-8-7-11-18(19)25-3/h5-14H,4H2,1-3H3,(H,22,24)
InChIKeyJGAZKNCCPFWSKL-UHFFFAOYSA-N
XLogP5.64
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylsulfanylquinoline-4-carboxylic acid
CID 15179620
N-butan-2-yl-2-(furan-2-yl)quinoline-4-carboxamide
CID 3637493
2-(2,4-difluorophenyl)sulfanyl-N-(1-phenylethyl)quinoline-4-carboxamide
CID 5218637
2-methyl-N-(5-methylhexan-2-yl)quinoline-4-carboxamide
CID 4877911
2-(ethylamino)-N-pentan-2-ylquinoline-4-carboxamide
CID 62185765
N-[(2S)-pentan-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 25337304
2-(2,4-difluorophenyl)sulfanyl-N-[(4-ethylphenyl)methyl]quinoline-4-carboxamide
CID 5218638
2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)quinoline-4-carboxamide
CID 4182262
N-(4-aminobutan-2-yl)-2-methylquinoline-4-carboxamide
CID 62094391
2-(methylamino)-N-(1-methylsulfanylbutan-2-yl)quinoline-4-carboxamide
CID 115903191
2-(2-chlorophenyl)sulfanyl-N-(2,2-dimethoxyethyl)quinoline-4-carboxamide
CID 4249988
N-[(2-chlorophenyl)methyl]-2-(2-chlorophenyl)sulfanylquinoline-4-carboxamide
CID 4244425

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-(2-methylsulfanylphenyl)sulfanylquinoline-4-carboxamide?
The IUPAC name of N-butan-2-yl-2-(2-methylsulfanylphenyl)sulfanylquinoline-4-carboxamide (CID 20968472) is N-butan-2-yl-2-(2-methylsulfanylphenyl)sulfanylquinoline-4-carboxamide.
What is the SMILES notation for N-butan-2-yl-2-(2-methylsulfanylphenyl)sulfanylquinoline-4-carboxamide?
The canonical SMILES for N-butan-2-yl-2-(2-methylsulfanylphenyl)sulfanylquinoline-4-carboxamide is CCC(C)NC(=O)c1cc(Sc2ccccc2SC)nc2ccccc12.
What is the InChIKey of N-butan-2-yl-2-(2-methylsulfanylphenyl)sulfanylquinoline-4-carboxamide?
The InChIKey is JGAZKNCCPFWSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS2/c1-4-14(2)22-21(24)16-13-20(23-17-10-6-5-9-15(16)17)26-19-12-8-7-11-18(19)25-3/h5-14H,4H2,1-3H3,(H,22,24).
What are the key properties of N-butan-2-yl-2-(2-methylsulfanylphenyl)sulfanylquinoline-4-carboxamide?
N-butan-2-yl-2-(2-methylsulfanylphenyl)sulfanylquinoline-4-carboxamide has a molecular weight of 382.55 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-(2-methylsulfanylphenyl)sulfanylquinoline-4-carboxamide is sourced from PubChem (CID 20968472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).