5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-4a,5,6,7a-tetrahydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]thiophene-2-carboxylic acid

C23H18ClN7O4S — CID 146200402

About 5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-4a,5,6,7a-tetrahydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]thiophene-2-carboxylic acid

5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-4a,5,6,7a-tetrahydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]thiophene-2-carboxylic acid (PubChem CID 146200402) has the molecular formula C23H18ClN7O4S and a molecular weight of 523.96 g/mol. Its IUPAC name is 5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-4a,5,6,7a-tetrahydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-4a,5,6,7a-tetrahydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]thiophene-2-carboxylic acid
• PubChem CID: 146200402
• Molecular Formula: C23H18ClN7O4S
• Molecular Weight: 523.96 g/mol
• Exact Mass: 523.08
• IUPAC Name: 5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-4a,5,6,7a-tetrahydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]thiophene-2-carboxylic acid
• SMILES: O=C(O)c1ccc(-c2cnc(C3(O)CCC4C=C(c5cc(Cl)ccc5-n5cnnn5)C=[N+]([O-])C43)[nH]2)s1
• InChI: InChI=1S/C23H18ClN7O4S/c24-14-1-2-17(30-11-26-28-29-30)15(8-14)13-7-12-5-6-23(34,20(12)31(35)10-13)22-25-9-16(27-22)18-3-4-19(36-18)21(32)33/h1-4,7-12,20,34H,5-6H2,(H,25,27)(H,32,33)
• InChIKey: HSALXBDOJDGOJL-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 155.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.96
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-4a,5,6,7a-tetrahydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-4a,5,6,7a-tetrahydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]thiophene-2-carboxylic acid (CID 146200402) is 5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-4a,5,6,7a-tetrahydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-4a,5,6,7a-tetrahydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-4a,5,6,7a-tetrahydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]thiophene-2-carboxylic acid is O=C(O)c1ccc(-c2cnc(C3(O)CCC4C=C(c5cc(Cl)ccc5-n5cnnn5)C=[N+]([O-])C43)[nH]2)s1.

What is the InChIKey of 5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-4a,5,6,7a-tetrahydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]thiophene-2-carboxylic acid?

The InChIKey is HSALXBDOJDGOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN7O4S/c24-14-1-2-17(30-11-26-28-29-30)15(8-14)13-7-12-5-6-23(34,20(12)31(35)10-13)22-25-9-16(27-22)18-3-4-19(36-18)21(32)33/h1-4,7-12,20,34H,5-6H2,(H,25,27)(H,32,33).

What are the key properties of 5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-4a,5,6,7a-tetrahydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]thiophene-2-carboxylic acid?

5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-4a,5,6,7a-tetrahydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]thiophene-2-carboxylic acid has a molecular weight of 523.96 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-4a,5,6,7a-tetrahydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 146200402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).