N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide

C26H21N5OS — CID 6874751

About N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide

N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide (PubChem CID 6874751) has the molecular formula C26H21N5OS and a molecular weight of 451.56 g/mol. Its IUPAC name is N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide
• PubChem CID: 6874751
• Molecular Formula: C26H21N5OS
• Molecular Weight: 451.56 g/mol
• Exact Mass: 451.15
• IUPAC Name: N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide
• SMILES: Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2cccs2)nc2ccccc12
• InChI: InChI=1S/C26H21N5OS/c1-17-22(18(2)31(30-17)19-9-4-3-5-10-19)16-27-29-26(32)21-15-24(25-13-8-14-33-25)28-23-12-7-6-11-20(21)23/h3-16H,1-2H3,(H,29,32)/b27-16+
• InChIKey: YANZTRCEKDTZDE-JVWAILMASA-N
• XLogP: 5.53
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.56
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide?

The IUPAC name of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide (CID 6874751) is N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide.

What is the SMILES notation for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide?

The canonical SMILES for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide is Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2cccs2)nc2ccccc12.

What is the InChIKey of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide?

The InChIKey is YANZTRCEKDTZDE-JVWAILMASA-N. The full InChI is InChI=1S/C26H21N5OS/c1-17-22(18(2)31(30-17)19-9-4-3-5-10-19)16-27-29-26(32)21-15-24(25-13-8-14-33-25)28-23-12-7-6-11-20(21)23/h3-16H,1-2H3,(H,29,32)/b27-16+.

What are the key properties of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide?

N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide has a molecular weight of 451.56 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 6874751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).