4-[2-[3-(2-amino-5-chlorophenyl)-7-hydroxy-1-methoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid

C23H19ClFN4O4S+ — CID 122632604

About 4-[2-[3-(2-amino-5-chlorophenyl)-7-hydroxy-1-methoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid

4-[2-[3-(2-amino-5-chlorophenyl)-7-hydroxy-1-methoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid (PubChem CID 122632604) has the molecular formula C23H19ClFN4O4S+ and a molecular weight of 501.95 g/mol. Its IUPAC name is 4-[2-[3-(2-amino-5-chlorophenyl)-7-hydroxy-1-methoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[3-(2-amino-5-chlorophenyl)-7-hydroxy-1-methoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid
• PubChem CID: 122632604
• Molecular Formula: C23H19ClFN4O4S+
• Molecular Weight: 501.95 g/mol
• Exact Mass: 501.08
• IUPAC Name: 4-[2-[3-(2-amino-5-chlorophenyl)-7-hydroxy-1-methoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid
• SMILES: CO[n+]1cc(-c2cc(Cl)ccc2N)cc2c1C(O)(c1ncc(-c3csc(C(=O)O)c3F)[nH]1)CC2
• InChI: InChI=1S/C23H18ClFN4O4S/c1-33-29-9-12(14-7-13(24)2-3-16(14)26)6-11-4-5-23(32,20(11)29)22-27-8-17(28-22)15-10-34-19(18(15)25)21(30)31/h2-3,6-10,32H,4-5,26H2,1H3,(H-,27,28,30,31)/p+1
• InChIKey: OIAFIPBPVXFOGG-UHFFFAOYSA-O
• XLogP: 3.41
• TPSA: 125.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.95
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(2-amino-5-chlorophenyl)-7-hydroxy-1-methoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid?

The IUPAC name of 4-[2-[3-(2-amino-5-chlorophenyl)-7-hydroxy-1-methoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid (CID 122632604) is 4-[2-[3-(2-amino-5-chlorophenyl)-7-hydroxy-1-methoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid.

What is the SMILES notation for 4-[2-[3-(2-amino-5-chlorophenyl)-7-hydroxy-1-methoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid?

The canonical SMILES for 4-[2-[3-(2-amino-5-chlorophenyl)-7-hydroxy-1-methoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid is CO[n+]1cc(-c2cc(Cl)ccc2N)cc2c1C(O)(c1ncc(-c3csc(C(=O)O)c3F)[nH]1)CC2.

What is the InChIKey of 4-[2-[3-(2-amino-5-chlorophenyl)-7-hydroxy-1-methoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid?

The InChIKey is OIAFIPBPVXFOGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H18ClFN4O4S/c1-33-29-9-12(14-7-13(24)2-3-16(14)26)6-11-4-5-23(32,20(11)29)22-27-8-17(28-22)15-10-34-19(18(15)25)21(30)31/h2-3,6-10,32H,4-5,26H2,1H3,(H-,27,28,30,31)/p+1.

What are the key properties of 4-[2-[3-(2-amino-5-chlorophenyl)-7-hydroxy-1-methoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid?

4-[2-[3-(2-amino-5-chlorophenyl)-7-hydroxy-1-methoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid has a molecular weight of 501.95 g/mol, XLogP of 3.41, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-(2-amino-5-chlorophenyl)-7-hydroxy-1-methoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid is sourced from PubChem (CID 122632604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).