2-(4-tert-butylphenyl)-N-[1-(5-chlorothiophen-2-yl)ethylideneamino]quinoline-4-carboxamide

C26H24ClN3OS — CID 4205609

IUPAC2-(4-tert-butylphenyl)-N-[1-(5-chlorothiophen-2-yl)ethylideneamino]quinoline-4-carboxamide
SMILESCC(=NNC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)nc2ccccc12)c1ccc(Cl)s1
InChIInChI=1S/C26H24ClN3OS/c1-16(23-13-14-24(27)32-23)29-30-25(31)20-15-22(28-21-8-6-5-7-19(20)21)17-9-11-18(12-10-17)26(2,3)4/h5-15H,1-4H3,(H,30,31)
InChIKeyIGMRGCXJBXGKBK-UHFFFAOYSA-N
MW462.02 g/mol
LogP7.07
Rot. Bonds4

About 2-(4-tert-butylphenyl)-N-[1-(5-chlorothiophen-2-yl)ethylideneamino]quinoline-4-carboxamide

2-(4-tert-butylphenyl)-N-[1-(5-chlorothiophen-2-yl)ethylideneamino]quinoline-4-carboxamide (PubChem CID 4205609) has the molecular formula C26H24ClN3OS and a molecular weight of 462.02 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-[1-(5-chlorothiophen-2-yl)ethylideneamino]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-[1-(5-chlorothiophen-2-yl)ethylideneamino]quinoline-4-carboxamide
PubChem CID4205609
Molecular FormulaC26H24ClN3OS
Molecular Weight462.02 g/mol
Exact Mass461.13
IUPAC Name2-(4-tert-butylphenyl)-N-[1-(5-chlorothiophen-2-yl)ethylideneamino]quinoline-4-carboxamide
SMILESCC(=NNC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)nc2ccccc12)c1ccc(Cl)s1
InChIInChI=1S/C26H24ClN3OS/c1-16(23-13-14-24(27)32-23)29-30-25(31)20-15-22(28-21-8-6-5-7-19(20)21)17-9-11-18(12-10-17)26(2,3)4/h5-15H,1-4H3,(H,30,31)
InChIKeyIGMRGCXJBXGKBK-UHFFFAOYSA-N
XLogP7.07
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.02
LogP ≤ 57.07
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

2-(4-tert-butylphenyl)-N-[(Z)-1-thiophen-2-ylpropylideneamino]quinoline-4-carboxamide
CID 6162815
2-phenyl-N-[1-(4-phenylphenyl)ethylideneamino]quinoline-4-carboxamide
CID 3752966
2-(4-ethoxyphenyl)-N-[1-(5-ethylthiophen-2-yl)ethylideneamino]quinoline-4-carboxamide
CID 5122874
2-(4-methylphenyl)-N-[(Z)-1-phenylethylideneamino]quinoline-4-carboxamide
CID 6092876
N-[1-(4-chlorophenyl)ethylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 5006267
N-[1-(4-chlorophenyl)ethylideneamino]-2-phenylquinoline-4-carboxamide
CID 3563023
N-[1-(3,4-dichlorophenyl)ethylideneamino]-2-phenylquinoline-4-carboxamide
CID 3806436
2-phenyl-N-(propan-2-ylideneamino)quinoline-4-carboxamide
CID 3731183
N-[(Z)-1-(2,4-dichlorophenyl)ethylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 6063803
N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-4-phenylbenzamide
CID 4284947
N-[1-(5-chlorothiophen-2-yl)propylideneamino]-2-methylquinoline-4-carboxamide
CID 1004672
6-bromo-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-(4-hydroxyphenyl)quinoline-4-carboxamide
CID 135647823

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-[1-(5-chlorothiophen-2-yl)ethylideneamino]quinoline-4-carboxamide?
The IUPAC name of 2-(4-tert-butylphenyl)-N-[1-(5-chlorothiophen-2-yl)ethylideneamino]quinoline-4-carboxamide (CID 4205609) is 2-(4-tert-butylphenyl)-N-[1-(5-chlorothiophen-2-yl)ethylideneamino]quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-[1-(5-chlorothiophen-2-yl)ethylideneamino]quinoline-4-carboxamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-[1-(5-chlorothiophen-2-yl)ethylideneamino]quinoline-4-carboxamide is CC(=NNC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)nc2ccccc12)c1ccc(Cl)s1.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-[1-(5-chlorothiophen-2-yl)ethylideneamino]quinoline-4-carboxamide?
The InChIKey is IGMRGCXJBXGKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3OS/c1-16(23-13-14-24(27)32-23)29-30-25(31)20-15-22(28-21-8-6-5-7-19(20)21)17-9-11-18(12-10-17)26(2,3)4/h5-15H,1-4H3,(H,30,31).
What are the key properties of 2-(4-tert-butylphenyl)-N-[1-(5-chlorothiophen-2-yl)ethylideneamino]quinoline-4-carboxamide?
2-(4-tert-butylphenyl)-N-[1-(5-chlorothiophen-2-yl)ethylideneamino]quinoline-4-carboxamide has a molecular weight of 462.02 g/mol, XLogP of 7.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-N-[1-(5-chlorothiophen-2-yl)ethylideneamino]quinoline-4-carboxamide is sourced from PubChem (CID 4205609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).