2-[4-[3-(5-formyl-2-oxo-3H-benzimidazol-1-yl)propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid

C28H31N3O5S2 — CID 118638355

About 2-[4-[3-(5-formyl-2-oxo-3H-benzimidazol-1-yl)propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid

2-[4-[3-(5-formyl-2-oxo-3H-benzimidazol-1-yl)propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid (PubChem CID 118638355) has the molecular formula C28H31N3O5S2 and a molecular weight of 553.71 g/mol. Its IUPAC name is 2-[4-[3-(5-formyl-2-oxo-3H-benzimidazol-1-yl)propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-(5-formyl-2-oxo-3H-benzimidazol-1-yl)propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid
• PubChem CID: 118638355
• Molecular Formula: C28H31N3O5S2
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.17
• IUPAC Name: 2-[4-[3-(5-formyl-2-oxo-3H-benzimidazol-1-yl)propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid
• SMILES: CN(CCCn1c(=O)[nH]c2cc(C=O)ccc21)C1CCC(OC(C(=O)O)(c2cccs2)c2cccs2)CC1
• InChI: InChI=1S/C28H31N3O5S2/c1-30(13-4-14-31-23-12-7-19(18-32)17-22(23)29-27(31)35)20-8-10-21(11-9-20)36-28(26(33)34,24-5-2-15-37-24)25-6-3-16-38-25/h2-3,5-7,12,15-18,20-21H,4,8-11,13-14H2,1H3,(H,29,35)(H,33,34)
• InChIKey: HWFYUOANGNKJKF-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 104.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5-formyl-2-oxo-3H-benzimidazol-1-yl)propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid?

The IUPAC name of 2-[4-[3-(5-formyl-2-oxo-3H-benzimidazol-1-yl)propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid (CID 118638355) is 2-[4-[3-(5-formyl-2-oxo-3H-benzimidazol-1-yl)propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid.

What is the SMILES notation for 2-[4-[3-(5-formyl-2-oxo-3H-benzimidazol-1-yl)propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid?

The canonical SMILES for 2-[4-[3-(5-formyl-2-oxo-3H-benzimidazol-1-yl)propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid is CN(CCCn1c(=O)[nH]c2cc(C=O)ccc21)C1CCC(OC(C(=O)O)(c2cccs2)c2cccs2)CC1.

What is the InChIKey of 2-[4-[3-(5-formyl-2-oxo-3H-benzimidazol-1-yl)propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid?

The InChIKey is HWFYUOANGNKJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S2/c1-30(13-4-14-31-23-12-7-19(18-32)17-22(23)29-27(31)35)20-8-10-21(11-9-20)36-28(26(33)34,24-5-2-15-37-24)25-6-3-16-38-25/h2-3,5-7,12,15-18,20-21H,4,8-11,13-14H2,1H3,(H,29,35)(H,33,34).

What are the key properties of 2-[4-[3-(5-formyl-2-oxo-3H-benzimidazol-1-yl)propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid?

2-[4-[3-(5-formyl-2-oxo-3H-benzimidazol-1-yl)propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid has a molecular weight of 553.71 g/mol, XLogP of 4.94, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(5-formyl-2-oxo-3H-benzimidazol-1-yl)propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid is sourced from PubChem (CID 118638355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).