N-butyl-2-(3-methylsulfanylanilino)quinoline-4-carboxamide

C21H23N3OS — CID 15997804

IUPACN-butyl-2-(3-methylsulfanylanilino)quinoline-4-carboxamide
SMILESCCCCNC(=O)c1cc(Nc2cccc(SC)c2)nc2ccccc12
InChIInChI=1S/C21H23N3OS/c1-3-4-12-22-21(25)18-14-20(24-19-11-6-5-10-17(18)19)23-15-8-7-9-16(13-15)26-2/h5-11,13-14H,3-4,12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyZOWYWAKFVIOICW-UHFFFAOYSA-N
MW365.50 g/mol
LogP5.23
Rot. Bonds7

About N-butyl-2-(3-methylsulfanylanilino)quinoline-4-carboxamide

N-butyl-2-(3-methylsulfanylanilino)quinoline-4-carboxamide (PubChem CID 15997804) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is N-butyl-2-(3-methylsulfanylanilino)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2-(3-methylsulfanylanilino)quinoline-4-carboxamide
PubChem CID15997804
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC NameN-butyl-2-(3-methylsulfanylanilino)quinoline-4-carboxamide
SMILESCCCCNC(=O)c1cc(Nc2cccc(SC)c2)nc2ccccc12
InChIInChI=1S/C21H23N3OS/c1-3-4-12-22-21(25)18-14-20(24-19-11-6-5-10-17(18)19)23-15-8-7-9-16(13-15)26-2/h5-11,13-14H,3-4,12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyZOWYWAKFVIOICW-UHFFFAOYSA-N
XLogP5.23
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(3-methylsulfanylanilino)quinoline-4-carboxamide?
The IUPAC name of N-butyl-2-(3-methylsulfanylanilino)quinoline-4-carboxamide (CID 15997804) is N-butyl-2-(3-methylsulfanylanilino)quinoline-4-carboxamide.
What is the SMILES notation for N-butyl-2-(3-methylsulfanylanilino)quinoline-4-carboxamide?
The canonical SMILES for N-butyl-2-(3-methylsulfanylanilino)quinoline-4-carboxamide is CCCCNC(=O)c1cc(Nc2cccc(SC)c2)nc2ccccc12.
What is the InChIKey of N-butyl-2-(3-methylsulfanylanilino)quinoline-4-carboxamide?
The InChIKey is ZOWYWAKFVIOICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-3-4-12-22-21(25)18-14-20(24-19-11-6-5-10-17(18)19)23-15-8-7-9-16(13-15)26-2/h5-11,13-14H,3-4,12H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of N-butyl-2-(3-methylsulfanylanilino)quinoline-4-carboxamide?
N-butyl-2-(3-methylsulfanylanilino)quinoline-4-carboxamide has a molecular weight of 365.50 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(3-methylsulfanylanilino)quinoline-4-carboxamide is sourced from PubChem (CID 15997804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).