[4-[(1-ethanimidoylpyrrolidin-3-yl)methoxy]phenyl] 3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoate;dihydrochloride

C25H30Cl2N4O3S — CID 67593294

About [4-[(1-ethanimidoylpyrrolidin-3-yl)methoxy]phenyl] 3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoate;dihydrochloride

[4-[(1-ethanimidoylpyrrolidin-3-yl)methoxy]phenyl] 3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoate;dihydrochloride (PubChem CID 67593294) has the molecular formula C25H30Cl2N4O3S and a molecular weight of 537.51 g/mol. Its IUPAC name is [4-[(1-ethanimidoylpyrrolidin-3-yl)methoxy]phenyl] 3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoate;dihydrochloride.

Molecular Properties

• Compound Name: [4-[(1-ethanimidoylpyrrolidin-3-yl)methoxy]phenyl] 3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoate;dihydrochloride
• PubChem CID: 67593294
• Molecular Formula: C25H30Cl2N4O3S
• Molecular Weight: 537.51 g/mol
• Exact Mass: 536.14
• IUPAC Name: [4-[(1-ethanimidoylpyrrolidin-3-yl)methoxy]phenyl] 3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoate;dihydrochloride
• SMILES: Cl.Cl.[H]/N=C(\N)c1ccc2sc(CCC(=O)Oc3ccc(OCC4CCN(/C(C)=N/[H])C4)cc3)cc2c1
• InChI: InChI=1S/C25H28N4O3S.2ClH/c1-16(26)29-11-10-17(14-29)15-31-20-3-5-21(6-4-20)32-24(30)9-7-22-13-19-12-18(25(27)28)2-8-23(19)33-22;;/h2-6,8,12-13,17,26H,7,9-11,14-15H2,1H3,(H3,27,28);2*1H/b26-16+
• InChIKey: KPQCIOHEWAESGA-SZQCDHDFSA-N
• XLogP: 5.27
• TPSA: 112.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.51
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(1-ethanimidoylpyrrolidin-3-yl)methoxy]phenyl] 3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoate;dihydrochloride?

The IUPAC name of [4-[(1-ethanimidoylpyrrolidin-3-yl)methoxy]phenyl] 3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoate;dihydrochloride (CID 67593294) is [4-[(1-ethanimidoylpyrrolidin-3-yl)methoxy]phenyl] 3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoate;dihydrochloride.

What is the SMILES notation for [4-[(1-ethanimidoylpyrrolidin-3-yl)methoxy]phenyl] 3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoate;dihydrochloride?

The canonical SMILES for [4-[(1-ethanimidoylpyrrolidin-3-yl)methoxy]phenyl] 3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoate;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2sc(CCC(=O)Oc3ccc(OCC4CCN(/C(C)=N/[H])C4)cc3)cc2c1.

What is the InChIKey of [4-[(1-ethanimidoylpyrrolidin-3-yl)methoxy]phenyl] 3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoate;dihydrochloride?

The InChIKey is KPQCIOHEWAESGA-SZQCDHDFSA-N. The full InChI is InChI=1S/C25H28N4O3S.2ClH/c1-16(26)29-11-10-17(14-29)15-31-20-3-5-21(6-4-20)32-24(30)9-7-22-13-19-12-18(25(27)28)2-8-23(19)33-22;;/h2-6,8,12-13,17,26H,7,9-11,14-15H2,1H3,(H3,27,28);2*1H/b26-16+;;.

What are the key properties of [4-[(1-ethanimidoylpyrrolidin-3-yl)methoxy]phenyl] 3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoate;dihydrochloride?

[4-[(1-ethanimidoylpyrrolidin-3-yl)methoxy]phenyl] 3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoate;dihydrochloride has a molecular weight of 537.51 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1-ethanimidoylpyrrolidin-3-yl)methoxy]phenyl] 3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoate;dihydrochloride is sourced from PubChem (CID 67593294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).