N-(2-amino-5-thiophen-2-ylphenyl)-4-[[formyl(pyridin-3-ylmethyl)amino]methyl]benzamide;trimethyl(propyl)-λ4-sulfane

C31H38N4O2S2 — CID 143760407

About N-(2-amino-5-thiophen-2-ylphenyl)-4-[[formyl(pyridin-3-ylmethyl)amino]methyl]benzamide;trimethyl(propyl)-λ4-sulfane

N-(2-amino-5-thiophen-2-ylphenyl)-4-[[formyl(pyridin-3-ylmethyl)amino]methyl]benzamide;trimethyl(propyl)-λ4-sulfane (PubChem CID 143760407) has the molecular formula C31H38N4O2S2 and a molecular weight of 562.81 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-4-[[formyl(pyridin-3-ylmethyl)amino]methyl]benzamide;trimethyl(propyl)-λ4-sulfane.

Molecular Properties

• Compound Name: N-(2-amino-5-thiophen-2-ylphenyl)-4-[[formyl(pyridin-3-ylmethyl)amino]methyl]benzamide;trimethyl(propyl)-λ4-sulfane
• PubChem CID: 143760407
• Molecular Formula: C31H38N4O2S2
• Molecular Weight: 562.81 g/mol
• Exact Mass: 562.24
• IUPAC Name: N-(2-amino-5-thiophen-2-ylphenyl)-4-[[formyl(pyridin-3-ylmethyl)amino]methyl]benzamide;trimethyl(propyl)-λ4-sulfane
• SMILES: CCCS(C)(C)C.Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN(C=O)Cc2cccnc2)cc1
• InChI: InChI=1S/C25H22N4O2S.C6H16S/c26-22-10-9-21(24-4-2-12-32-24)13-23(22)28-25(31)20-7-5-18(6-8-20)15-29(17-30)16-19-3-1-11-27-14-19;1-5-6-7(2,3)4/h1-14,17H,15-16,26H2,(H,28,31);5-6H2,1-4H3
• InChIKey: KHPOZFRAUHYBBF-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 88.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.81
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[[formyl(pyridin-3-ylmethyl)amino]methyl]benzamide;trimethyl(propyl)-λ4-sulfane?

The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[[formyl(pyridin-3-ylmethyl)amino]methyl]benzamide;trimethyl(propyl)-λ4-sulfane (CID 143760407) is N-(2-amino-5-thiophen-2-ylphenyl)-4-[[formyl(pyridin-3-ylmethyl)amino]methyl]benzamide;trimethyl(propyl)-λ4-sulfane.

What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-4-[[formyl(pyridin-3-ylmethyl)amino]methyl]benzamide;trimethyl(propyl)-λ4-sulfane?

The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-4-[[formyl(pyridin-3-ylmethyl)amino]methyl]benzamide;trimethyl(propyl)-λ4-sulfane is CCCS(C)(C)C.Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN(C=O)Cc2cccnc2)cc1.

What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-4-[[formyl(pyridin-3-ylmethyl)amino]methyl]benzamide;trimethyl(propyl)-λ4-sulfane?

The InChIKey is KHPOZFRAUHYBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S.C6H16S/c26-22-10-9-21(24-4-2-12-32-24)13-23(22)28-25(31)20-7-5-18(6-8-20)15-29(17-30)16-19-3-1-11-27-14-19;1-5-6-7(2,3)4/h1-14,17H,15-16,26H2,(H,28,31);5-6H2,1-4H3.

What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-4-[[formyl(pyridin-3-ylmethyl)amino]methyl]benzamide;trimethyl(propyl)-λ4-sulfane?

N-(2-amino-5-thiophen-2-ylphenyl)-4-[[formyl(pyridin-3-ylmethyl)amino]methyl]benzamide;trimethyl(propyl)-λ4-sulfane has a molecular weight of 562.81 g/mol, XLogP of 6.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-5-thiophen-2-ylphenyl)-4-[[formyl(pyridin-3-ylmethyl)amino]methyl]benzamide;trimethyl(propyl)-λ4-sulfane is sourced from PubChem (CID 143760407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).