2-(4-chlorophenyl)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide

C22H16ClN3OS — CID 6006642

IUPAC2-(4-chlorophenyl)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide
SMILESCc1ccsc1/C=N\NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C22H16ClN3OS/c1-14-10-11-28-21(14)13-24-26-22(27)18-12-20(15-6-8-16(23)9-7-15)25-19-5-3-2-4-17(18)19/h2-13H,1H3,(H,26,27)/b24-13-
InChIKeyMSBYMNKLCIODDO-CFRMEGHHSA-N
MW405.91 g/mol
LogP5.69
Rot. Bonds4

About 2-(4-chlorophenyl)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide

2-(4-chlorophenyl)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide (PubChem CID 6006642) has the molecular formula C22H16ClN3OS and a molecular weight of 405.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide
PubChem CID6006642
Molecular FormulaC22H16ClN3OS
Molecular Weight405.91 g/mol
Exact Mass405.07
IUPAC Name2-(4-chlorophenyl)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide
SMILESCc1ccsc1/C=N\NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C22H16ClN3OS/c1-14-10-11-28-21(14)13-24-26-22(27)18-12-20(15-6-8-16(23)9-7-15)25-19-5-3-2-4-17(18)19/h2-13H,1H3,(H,26,27)/b24-13-
InChIKeyMSBYMNKLCIODDO-CFRMEGHHSA-N
XLogP5.69
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.91
LogP ≤ 55.69
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-[(3-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide
CID 135505093
2-(4-chlorophenyl)-N-[(Z)-(4-chlorophenyl)methylideneamino]quinoline-4-carboxamide
CID 6018780
2-(3-ethoxyphenyl)-N-[(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide
CID 1012318
2-(4-chlorophenyl)-N-[(4-hydroxy-3,5-diiodophenyl)methylideneamino]quinoline-4-carboxamide
CID 136658791
2-(4-chlorophenyl)-N-(pyridin-2-ylmethylideneamino)quinoline-4-carboxamide
CID 1012448
N-[(4-chlorophenyl)methylideneamino]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 5161024
2-(4-chlorophenyl)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 135923671
2-(4-methylphenyl)-N-[(Z)-thiophen-3-ylmethylideneamino]quinoline-4-carboxamide
CID 7933727
2-(4-methylphenyl)-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide
CID 7933730
N-[(E)-(3-chlorophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 6884313
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 135533651
N-[(Z)-[5-(5-chloro-2-methylphenyl)furan-2-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126045050

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide (CID 6006642) is 2-(4-chlorophenyl)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide is Cc1ccsc1/C=N\NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12.
What is the InChIKey of 2-(4-chlorophenyl)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide?
The InChIKey is MSBYMNKLCIODDO-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H16ClN3OS/c1-14-10-11-28-21(14)13-24-26-22(27)18-12-20(15-6-8-16(23)9-7-15)25-19-5-3-2-4-17(18)19/h2-13H,1H3,(H,26,27)/b24-13-.
What are the key properties of 2-(4-chlorophenyl)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide?
2-(4-chlorophenyl)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide has a molecular weight of 405.91 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide is sourced from PubChem (CID 6006642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).