methyl (E)-3-[5-[[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]carbamoyl]thiophen-2-yl]prop-2-enoate

C27H25N5O5S — CID 25190547

About methyl (E)-3-[5-[[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]carbamoyl]thiophen-2-yl]prop-2-enoate

methyl (E)-3-[5-[[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]carbamoyl]thiophen-2-yl]prop-2-enoate (PubChem CID 25190547) has the molecular formula C27H25N5O5S and a molecular weight of 531.59 g/mol. Its IUPAC name is methyl (E)-3-[5-[[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]carbamoyl]thiophen-2-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[5-[[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]carbamoyl]thiophen-2-yl]prop-2-enoate
• PubChem CID: 25190547
• Molecular Formula: C27H25N5O5S
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.16
• IUPAC Name: methyl (E)-3-[5-[[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]carbamoyl]thiophen-2-yl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1ccc(C(=O)Nc2nc3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
• InChI: InChI=1S/C27H25N5O5S/c1-31(26(36)17-6-4-3-5-7-17)18-8-11-21-20(16-18)29-27(32(21)15-14-23(28)33)30-25(35)22-12-9-19(38-22)10-13-24(34)37-2/h3-13,16H,14-15H2,1-2H3,(H2,28,33)(H,29,30,35)/b13-10+
• InChIKey: TXZJMLIZASNMPH-JLHYYAGUSA-N
• XLogP: 3.69
• TPSA: 136.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-[[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]carbamoyl]thiophen-2-yl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[5-[[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]carbamoyl]thiophen-2-yl]prop-2-enoate (CID 25190547) is methyl (E)-3-[5-[[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]carbamoyl]thiophen-2-yl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[5-[[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]carbamoyl]thiophen-2-yl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[5-[[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]carbamoyl]thiophen-2-yl]prop-2-enoate is COC(=O)/C=C/c1ccc(C(=O)Nc2nc3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1.

What is the InChIKey of methyl (E)-3-[5-[[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]carbamoyl]thiophen-2-yl]prop-2-enoate?

The InChIKey is TXZJMLIZASNMPH-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H25N5O5S/c1-31(26(36)17-6-4-3-5-7-17)18-8-11-21-20(16-18)29-27(32(21)15-14-23(28)33)30-25(35)22-12-9-19(38-22)10-13-24(34)37-2/h3-13,16H,14-15H2,1-2H3,(H2,28,33)(H,29,30,35)/b13-10+.

What are the key properties of methyl (E)-3-[5-[[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]carbamoyl]thiophen-2-yl]prop-2-enoate?

methyl (E)-3-[5-[[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]carbamoyl]thiophen-2-yl]prop-2-enoate has a molecular weight of 531.59 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[5-[[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]carbamoyl]thiophen-2-yl]prop-2-enoate is sourced from PubChem (CID 25190547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).