4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid

C24H18ClFN7O3S+ — CID 122632586

About 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid

4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid (PubChem CID 122632586) has the molecular formula C24H18ClFN7O3S+ and a molecular weight of 538.97 g/mol. Its IUPAC name is 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid
• PubChem CID: 122632586
• Molecular Formula: C24H18ClFN7O3S+
• Molecular Weight: 538.97 g/mol
• Exact Mass: 538.09
• IUPAC Name: 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid
• SMILES: CO[n+]1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2c1C(c1ncc(-c3csc(C(=O)O)c3F)[nH]1)CC2
• InChI: InChI=1S/C24H17ClFN7O3S/c1-36-33-9-13(16-7-14(25)3-5-19(16)32-11-28-30-31-32)6-12-2-4-15(21(12)33)23-27-8-18(29-23)17-10-37-22(20(17)26)24(34)35/h3,5-11,15H,2,4H2,1H3,(H-,27,29,34,35)/p+1
• InChIKey: XOQIFJPGQCJMDL-UHFFFAOYSA-O
• XLogP: 3.70
• TPSA: 122.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.97
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid?

The IUPAC name of 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid (CID 122632586) is 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid.

What is the SMILES notation for 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid?

The canonical SMILES for 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid is CO[n+]1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2c1C(c1ncc(-c3csc(C(=O)O)c3F)[nH]1)CC2.

What is the InChIKey of 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid?

The InChIKey is XOQIFJPGQCJMDL-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H17ClFN7O3S/c1-36-33-9-13(16-7-14(25)3-5-19(16)32-11-28-30-31-32)6-12-2-4-15(21(12)33)23-27-8-18(29-23)17-10-37-22(20(17)26)24(34)35/h3,5-11,15H,2,4H2,1H3,(H-,27,29,34,35)/p+1.

What are the key properties of 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid?

4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid has a molecular weight of 538.97 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid is sourced from PubChem (CID 122632586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).