methyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate

C25H19ClFN7O3S — CID 122624035

About methyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate

methyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate (PubChem CID 122624035) has the molecular formula C25H19ClFN7O3S and a molecular weight of 551.99 g/mol. Its IUPAC name is methyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate
• PubChem CID: 122624035
• Molecular Formula: C25H19ClFN7O3S
• Molecular Weight: 551.99 g/mol
• Exact Mass: 551.09
• IUPAC Name: methyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate
• SMILES: COC(=O)c1scc(-c2cnc(C3CCCc4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]([O-])c43)[nH]2)c1F
• InChI: InChI=1S/C25H19ClFN7O3S/c1-37-25(35)23-21(27)18(11-38-23)19-9-28-24(30-19)16-4-2-3-13-7-14(10-34(36)22(13)16)17-8-15(26)5-6-20(17)33-12-29-31-32-33/h5-12,16H,2-4H2,1H3,(H,28,30)
• InChIKey: SIPSDPYEITUFFO-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 125.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.99
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate?

The IUPAC name of methyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate (CID 122624035) is methyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate.

What is the SMILES notation for methyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate?

The canonical SMILES for methyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate is COC(=O)c1scc(-c2cnc(C3CCCc4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]([O-])c43)[nH]2)c1F.

What is the InChIKey of methyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate?

The InChIKey is SIPSDPYEITUFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN7O3S/c1-37-25(35)23-21(27)18(11-38-23)19-9-28-24(30-19)16-4-2-3-13-7-14(10-34(36)22(13)16)17-8-15(26)5-6-20(17)33-12-29-31-32-33/h5-12,16H,2-4H2,1H3,(H,28,30).

What are the key properties of methyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate?

methyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate has a molecular weight of 551.99 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate is sourced from PubChem (CID 122624035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).