3-phenyl-3-[6-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzimidazol-1-yl]propanoic acid

C30H22N4O3S — CID 69388173

About 3-phenyl-3-[6-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzimidazol-1-yl]propanoic acid

3-phenyl-3-[6-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzimidazol-1-yl]propanoic acid (PubChem CID 69388173) has the molecular formula C30H22N4O3S and a molecular weight of 518.60 g/mol. Its IUPAC name is 3-phenyl-3-[6-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzimidazol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-phenyl-3-[6-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzimidazol-1-yl]propanoic acid
• PubChem CID: 69388173
• Molecular Formula: C30H22N4O3S
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.14
• IUPAC Name: 3-phenyl-3-[6-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzimidazol-1-yl]propanoic acid
• SMILES: O=C(O)CC(c1ccccc1)n1cnc2ccc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)cc21
• InChI: InChI=1S/C30H22N4O3S/c35-29(36)17-26(19-7-2-1-3-8-19)34-18-31-24-13-12-20(15-27(24)34)32-30(37)22-16-25(28-11-6-14-38-28)33-23-10-5-4-9-21(22)23/h1-16,18,26H,17H2,(H,32,37)(H,35,36)
• InChIKey: NYOJDCLKHOQUTO-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-[6-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzimidazol-1-yl]propanoic acid?

The IUPAC name of 3-phenyl-3-[6-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzimidazol-1-yl]propanoic acid (CID 69388173) is 3-phenyl-3-[6-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzimidazol-1-yl]propanoic acid.

What is the SMILES notation for 3-phenyl-3-[6-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzimidazol-1-yl]propanoic acid?

The canonical SMILES for 3-phenyl-3-[6-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzimidazol-1-yl]propanoic acid is O=C(O)CC(c1ccccc1)n1cnc2ccc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)cc21.

What is the InChIKey of 3-phenyl-3-[6-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzimidazol-1-yl]propanoic acid?

The InChIKey is NYOJDCLKHOQUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4O3S/c35-29(36)17-26(19-7-2-1-3-8-19)34-18-31-24-13-12-20(15-27(24)34)32-30(37)22-16-25(28-11-6-14-38-28)33-23-10-5-4-9-21(22)23/h1-16,18,26H,17H2,(H,32,37)(H,35,36).

What are the key properties of 3-phenyl-3-[6-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzimidazol-1-yl]propanoic acid?

3-phenyl-3-[6-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzimidazol-1-yl]propanoic acid has a molecular weight of 518.60 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-3-[6-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 69388173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).