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

C24H17ClFN7O4S — CID 122623981

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

methyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate (PubChem CID 122623981) has the molecular formula C24H17ClFN7O4S and a molecular weight of 553.96 g/mol. Its IUPAC name is methyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate
• PubChem CID: 122623981
• Molecular Formula: C24H17ClFN7O4S
• Molecular Weight: 553.96 g/mol
• Exact Mass: 553.07
• IUPAC Name: methyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate
• SMILES: COC(=O)c1scc(-c2cnc(C3(O)CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]([O-])c43)[nH]2)c1F
• InChI: InChI=1S/C24H17ClFN7O4S/c1-37-22(34)20-19(26)16(10-38-20)17-8-27-23(29-17)24(35)5-4-12-6-13(9-33(36)21(12)24)15-7-14(25)2-3-18(15)32-11-28-30-31-32/h2-3,6-11,35H,4-5H2,1H3,(H,27,29)
• InChIKey: OJXXHMSEOQHDIT-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 145.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.96
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate?

The IUPAC name of methyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate (CID 122623981) is methyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-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]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate?

The canonical SMILES for methyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate is COC(=O)c1scc(-c2cnc(C3(O)CCc4cc(-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]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate?

The InChIKey is OJXXHMSEOQHDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN7O4S/c1-37-22(34)20-19(26)16(10-38-20)17-8-27-23(29-17)24(35)5-4-12-6-13(9-33(36)21(12)24)15-7-14(25)2-3-18(15)32-11-28-30-31-32/h2-3,6-11,35H,4-5H2,1H3,(H,27,29).

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

methyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate has a molecular weight of 553.96 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate is sourced from PubChem (CID 122623981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).