2-[[4-[5-[3-amino-6-(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-5-yl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]guanidine;dihydrochloride

C23H25Cl2N7O3S — CID 167438338

About 2-[[4-[5-[3-amino-6-(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-5-yl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]guanidine;dihydrochloride

2-[[4-[5-[3-amino-6-(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-5-yl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]guanidine;dihydrochloride (PubChem CID 167438338) has the molecular formula C23H25Cl2N7O3S and a molecular weight of 550.47 g/mol. Its IUPAC name is 2-[[4-[5-[3-amino-6-(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-5-yl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]guanidine;dihydrochloride.

Molecular Properties

• Compound Name: 2-[[4-[5-[3-amino-6-(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-5-yl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]guanidine;dihydrochloride
• PubChem CID: 167438338
• Molecular Formula: C23H25Cl2N7O3S
• Molecular Weight: 550.47 g/mol
• Exact Mass: 549.11
• IUPAC Name: 2-[[4-[5-[3-amino-6-(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-5-yl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]guanidine;dihydrochloride
• SMILES: Cl.Cl.NC(N)=NCc1ccc(-c2cc(-c3nc(-c4ccc5c(c4)CCS5(O)O)cnc3N)on2)cc1
• InChI: InChI=1S/C23H23N7O3S.2ClH/c24-22-21(19-10-17(30-33-19)14-3-1-13(2-4-14)11-28-23(25)26)29-18(12-27-22)15-5-6-20-16(9-15)7-8-34(20,31)32;;/h1-6,9-10,12,31-32H,7-8,11H2,(H2,24,27)(H4,25,26,28);2*1H
• InChIKey: HKBVBTMANCOFGH-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 182.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.47
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[3-amino-6-(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-5-yl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]guanidine;dihydrochloride?

The IUPAC name of 2-[[4-[5-[3-amino-6-(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-5-yl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]guanidine;dihydrochloride (CID 167438338) is 2-[[4-[5-[3-amino-6-(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-5-yl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]guanidine;dihydrochloride.

What is the SMILES notation for 2-[[4-[5-[3-amino-6-(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-5-yl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]guanidine;dihydrochloride?

The canonical SMILES for 2-[[4-[5-[3-amino-6-(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-5-yl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]guanidine;dihydrochloride is Cl.Cl.NC(N)=NCc1ccc(-c2cc(-c3nc(-c4ccc5c(c4)CCS5(O)O)cnc3N)on2)cc1.

What is the InChIKey of 2-[[4-[5-[3-amino-6-(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-5-yl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]guanidine;dihydrochloride?

The InChIKey is HKBVBTMANCOFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3S.2ClH/c24-22-21(19-10-17(30-33-19)14-3-1-13(2-4-14)11-28-23(25)26)29-18(12-27-22)15-5-6-20-16(9-15)7-8-34(20,31)32;;/h1-6,9-10,12,31-32H,7-8,11H2,(H2,24,27)(H4,25,26,28);2*1H.

What are the key properties of 2-[[4-[5-[3-amino-6-(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-5-yl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]guanidine;dihydrochloride?

2-[[4-[5-[3-amino-6-(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-5-yl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]guanidine;dihydrochloride has a molecular weight of 550.47 g/mol, XLogP of 4.33, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[5-[3-amino-6-(1,1-dihydroxy-2,3-dihydro-1-benzothiophen-5-yl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]guanidine;dihydrochloride is sourced from PubChem (CID 167438338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).