2-[1-(1H-benzimidazol-2-yl)but-3-enyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid

C38H43N3O3S — CID 23080350

About 2-[1-(1H-benzimidazol-2-yl)but-3-enyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid

2-[1-(1H-benzimidazol-2-yl)but-3-enyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid (PubChem CID 23080350) has the molecular formula C38H43N3O3S and a molecular weight of 621.85 g/mol. Its IUPAC name is 2-[1-(1H-benzimidazol-2-yl)but-3-enyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[1-(1H-benzimidazol-2-yl)but-3-enyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid
• PubChem CID: 23080350
• Molecular Formula: C38H43N3O3S
• Molecular Weight: 621.85 g/mol
• Exact Mass: 621.30
• IUPAC Name: 2-[1-(1H-benzimidazol-2-yl)but-3-enyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid
• SMILES: C=CCC(c1nc2ccccc2[nH]1)N(CC(=O)O)Cc1ccc(-c2ccc(COc3ccc(C(CCC)CCC)cc3)cc2)s1
• InChI: InChI=1S/C38H43N3O3S/c1-4-9-28(10-5-2)29-18-20-31(21-19-29)44-26-27-14-16-30(17-15-27)36-23-22-32(45-36)24-41(25-37(42)43)35(11-6-3)38-39-33-12-7-8-13-34(33)40-38/h6-8,12-23,28,35H,3-5,9-11,24-26H2,1-2H3,(H,39,40)(H,42,43)
• InChIKey: CXWJHLFOOCNFFC-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.85
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-benzimidazol-2-yl)but-3-enyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid?

The IUPAC name of 2-[1-(1H-benzimidazol-2-yl)but-3-enyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid (CID 23080350) is 2-[1-(1H-benzimidazol-2-yl)but-3-enyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[1-(1H-benzimidazol-2-yl)but-3-enyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid?

The canonical SMILES for 2-[1-(1H-benzimidazol-2-yl)but-3-enyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid is C=CCC(c1nc2ccccc2[nH]1)N(CC(=O)O)Cc1ccc(-c2ccc(COc3ccc(C(CCC)CCC)cc3)cc2)s1.

What is the InChIKey of 2-[1-(1H-benzimidazol-2-yl)but-3-enyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid?

The InChIKey is CXWJHLFOOCNFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N3O3S/c1-4-9-28(10-5-2)29-18-20-31(21-19-29)44-26-27-14-16-30(17-15-27)36-23-22-32(45-36)24-41(25-37(42)43)35(11-6-3)38-39-33-12-7-8-13-34(33)40-38/h6-8,12-23,28,35H,3-5,9-11,24-26H2,1-2H3,(H,39,40)(H,42,43).

What are the key properties of 2-[1-(1H-benzimidazol-2-yl)but-3-enyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid?

2-[1-(1H-benzimidazol-2-yl)but-3-enyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid has a molecular weight of 621.85 g/mol, XLogP of 9.76, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(1H-benzimidazol-2-yl)but-3-enyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid is sourced from PubChem (CID 23080350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).