N-[(4-tert-butylphenyl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide

C25H23N3OS — CID 2348445

IUPACN-[(4-tert-butylphenyl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide
SMILESCC(C)(C)c1ccc(C=NNC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1
InChIInChI=1S/C25H23N3OS/c1-25(2,3)18-12-10-17(11-13-18)16-26-28-24(29)20-15-22(23-9-6-14-30-23)27-21-8-5-4-7-19(20)21/h4-16H,1-3H3,(H,28,29)
InChIKeyBOXQRPITDKCTAZ-UHFFFAOYSA-N
MW413.55 g/mol
LogP6.02
Rot. Bonds4

About N-[(4-tert-butylphenyl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide

N-[(4-tert-butylphenyl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide (PubChem CID 2348445) has the molecular formula C25H23N3OS and a molecular weight of 413.55 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide
PubChem CID2348445
Molecular FormulaC25H23N3OS
Molecular Weight413.55 g/mol
Exact Mass413.16
IUPAC NameN-[(4-tert-butylphenyl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide
SMILESCC(C)(C)c1ccc(C=NNC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1
InChIInChI=1S/C25H23N3OS/c1-25(2,3)18-12-10-17(11-13-18)16-26-28-24(29)20-15-22(23-9-6-14-30-23)27-21-8-5-4-7-19(20)21/h4-16H,1-3H3,(H,28,29)
InChIKeyBOXQRPITDKCTAZ-UHFFFAOYSA-N
XLogP6.02
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.55
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(furan-2-ylmethylideneamino)-2-thiophen-2-ylquinoline-4-carboxamide
CID 3469190
2-(4-tert-butylphenyl)-N-[(E)-thiophen-3-ylmethylideneamino]quinoline-4-carboxamide
CID 6874988
[2,6-dimethoxy-4-[[(2-thiophen-2-ylquinoline-4-carbonyl)hydrazinylidene]methyl]phenyl] acetate
CID 4209915
N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide
CID 6873662
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide
CID 6874751
N-[(E)-1H-indol-3-ylmethylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide
CID 135501387
N-[(2R)-3,3-dimethylbutan-2-yl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 1261855
2-phenyl-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 126042516
2-(4-chlorophenyl)-N-[(Z)-(4-chlorophenyl)methylideneamino]quinoline-4-carboxamide
CID 6018780
2-(2-hydroxyphenyl)-N-[(E)-thiophen-2-ylmethylideneamino]quinoline-4-carboxamide
CID 135647432
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 135544851
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 6000209

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide (CID 2348445) is N-[(4-tert-butylphenyl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide is CC(C)(C)c1ccc(C=NNC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide?
The InChIKey is BOXQRPITDKCTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3OS/c1-25(2,3)18-12-10-17(11-13-18)16-26-28-24(29)20-15-22(23-9-6-14-30-23)27-21-8-5-4-7-19(20)21/h4-16H,1-3H3,(H,28,29).
What are the key properties of N-[(4-tert-butylphenyl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide?
N-[(4-tert-butylphenyl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide has a molecular weight of 413.55 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 2348445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).