2-(4-tert-butylphenyl)-N-[(Z)-1-thiophen-2-ylpropylideneamino]quinoline-4-carboxamide

C27H27N3OS — CID 6162815

IUPAC2-(4-tert-butylphenyl)-N-[(Z)-1-thiophen-2-ylpropylideneamino]quinoline-4-carboxamide
SMILESCC/C(=N/NC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)nc2ccccc12)c1cccs1
InChIInChI=1S/C27H27N3OS/c1-5-22(25-11-8-16-32-25)29-30-26(31)21-17-24(28-23-10-7-6-9-20(21)23)18-12-14-19(15-13-18)27(2,3)4/h6-17H,5H2,1-4H3,(H,30,31)/b29-22-
InChIKeyNJVNXSYGYKGALT-IADYIPOJSA-N
MW441.60 g/mol
LogP6.80
Rot. Bonds5

About 2-(4-tert-butylphenyl)-N-[(Z)-1-thiophen-2-ylpropylideneamino]quinoline-4-carboxamide

2-(4-tert-butylphenyl)-N-[(Z)-1-thiophen-2-ylpropylideneamino]quinoline-4-carboxamide (PubChem CID 6162815) has the molecular formula C27H27N3OS and a molecular weight of 441.60 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-[(Z)-1-thiophen-2-ylpropylideneamino]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-[(Z)-1-thiophen-2-ylpropylideneamino]quinoline-4-carboxamide
PubChem CID6162815
Molecular FormulaC27H27N3OS
Molecular Weight441.60 g/mol
Exact Mass441.19
IUPAC Name2-(4-tert-butylphenyl)-N-[(Z)-1-thiophen-2-ylpropylideneamino]quinoline-4-carboxamide
SMILESCC/C(=N/NC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)nc2ccccc12)c1cccs1
InChIInChI=1S/C27H27N3OS/c1-5-22(25-11-8-16-32-25)29-30-26(31)21-17-24(28-23-10-7-6-9-20(21)23)18-12-14-19(15-13-18)27(2,3)4/h6-17H,5H2,1-4H3,(H,30,31)/b29-22-
InChIKeyNJVNXSYGYKGALT-IADYIPOJSA-N
XLogP6.80
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 56.80
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-[1-(5-chlorothiophen-2-yl)ethylideneamino]quinoline-4-carboxamide
CID 4205609
2-phenyl-N'-(thiophene-2-carbonyl)quinoline-4-carbohydrazide
CID 7600821
2-(4-tert-butylphenyl)-N-[(E)-thiophen-3-ylmethylideneamino]quinoline-4-carboxamide
CID 6874988
N-[(4-tert-butylphenyl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide
CID 2348445
2-phenyl-N-(propan-2-ylideneamino)quinoline-4-carboxamide
CID 3731183
2-phenyl-N-[1-(4-phenylphenyl)ethylideneamino]quinoline-4-carboxamide
CID 3752966
2-(4-methylphenyl)-N-[(Z)-1-phenylethylideneamino]quinoline-4-carboxamide
CID 6092876
N-methyl-N-[2-[2-[2-(4-methylphenyl)quinoline-4-carbonyl]hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide
CID 35699410
2-(2-chlorophenyl)-N-(pentan-3-ylideneamino)quinoline-4-carboxamide
CID 16553720
N-[1-(5-chlorothiophen-2-yl)propylideneamino]-2-methylquinoline-4-carboxamide
CID 1004672
(2E)-2-[[2-(4-methylphenyl)quinoline-4-carbonyl]hydrazinylidene]pentanedioate
CID 7417343
N-[(Z)-butan-2-ylideneamino]-2-pyridin-3-ylquinoline-4-carboxamide
CID 9078554

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-[(Z)-1-thiophen-2-ylpropylideneamino]quinoline-4-carboxamide?
The IUPAC name of 2-(4-tert-butylphenyl)-N-[(Z)-1-thiophen-2-ylpropylideneamino]quinoline-4-carboxamide (CID 6162815) is 2-(4-tert-butylphenyl)-N-[(Z)-1-thiophen-2-ylpropylideneamino]quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-[(Z)-1-thiophen-2-ylpropylideneamino]quinoline-4-carboxamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-[(Z)-1-thiophen-2-ylpropylideneamino]quinoline-4-carboxamide is CC/C(=N/NC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)nc2ccccc12)c1cccs1.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-[(Z)-1-thiophen-2-ylpropylideneamino]quinoline-4-carboxamide?
The InChIKey is NJVNXSYGYKGALT-IADYIPOJSA-N. The full InChI is InChI=1S/C27H27N3OS/c1-5-22(25-11-8-16-32-25)29-30-26(31)21-17-24(28-23-10-7-6-9-20(21)23)18-12-14-19(15-13-18)27(2,3)4/h6-17H,5H2,1-4H3,(H,30,31)/b29-22-.
What are the key properties of 2-(4-tert-butylphenyl)-N-[(Z)-1-thiophen-2-ylpropylideneamino]quinoline-4-carboxamide?
2-(4-tert-butylphenyl)-N-[(Z)-1-thiophen-2-ylpropylideneamino]quinoline-4-carboxamide has a molecular weight of 441.60 g/mol, XLogP of 6.80, 5 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-[(Z)-1-thiophen-2-ylpropylideneamino]quinoline-4-carboxamide is sourced from PubChem (CID 6162815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).