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

C23H14ClF2N7O4S — CID 122623964

IUPAC4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-5-fluoro-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid
SMILESO=C(O)c1scc(-c2nc(C3(O)CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]([O-])c43)[nH]c2F)c1F
InChIInChI=1S/C23H14ClF2N7O4S/c24-12-1-2-15(32-9-27-30-31-32)13(6-12)11-5-10-3-4-23(36,19(10)33(37)7-11)22-28-17(20(26)29-22)14-8-38-18(16(14)25)21(34)35/h1-2,5-9,36H,3-4H2,(H,28,29)(H,34,35)
InChIKeyPVQZDWXEBLJTLO-UHFFFAOYSA-N
MW557.93 g/mol
LogP3.23
Rot. Bonds5

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

4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-5-fluoro-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid (PubChem CID 122623964) has the molecular formula C23H14ClF2N7O4S and a molecular weight of 557.93 g/mol. Its IUPAC name is 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-5-fluoro-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-5-fluoro-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid
PubChem CID122623964
Molecular FormulaC23H14ClF2N7O4S
Molecular Weight557.93 g/mol
Exact Mass557.05
IUPAC Name4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-5-fluoro-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid
SMILESO=C(O)c1scc(-c2nc(C3(O)CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]([O-])c43)[nH]c2F)c1F
InChIInChI=1S/C23H14ClF2N7O4S/c24-12-1-2-15(32-9-27-30-31-32)13(6-12)11-5-10-3-4-23(36,19(10)33(37)7-11)22-28-17(20(26)29-22)14-8-38-18(16(14)25)21(34)35/h1-2,5-9,36H,3-4H2,(H,28,29)(H,34,35)
InChIKeyPVQZDWXEBLJTLO-UHFFFAOYSA-N
XLogP3.23
TPSA156.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.93
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-5-fluoro-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid?
The IUPAC name of 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-5-fluoro-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid (CID 122623964) is 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-5-fluoro-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-5-fluoro-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-5-fluoro-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid is O=C(O)c1scc(-c2nc(C3(O)CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]([O-])c43)[nH]c2F)c1F.
What is the InChIKey of 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-5-fluoro-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid?
The InChIKey is PVQZDWXEBLJTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF2N7O4S/c24-12-1-2-15(32-9-27-30-31-32)13(6-12)11-5-10-3-4-23(36,19(10)33(37)7-11)22-28-17(20(26)29-22)14-8-38-18(16(14)25)21(34)35/h1-2,5-9,36H,3-4H2,(H,28,29)(H,34,35).
What are the key properties of 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-5-fluoro-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid?
4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-5-fluoro-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid has a molecular weight of 557.93 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-5-fluoro-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid is sourced from PubChem (CID 122623964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).