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

C23H14Cl2FN7O4S — CID 122624004

IUPAC4-[5-chloro-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-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]c2Cl)c1F
InChIInChI=1S/C23H14Cl2FN7O4S/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(25)29-22)14-8-38-18(16(14)26)21(34)35/h1-2,5-9,36H,3-4H2,(H,28,29)(H,34,35)
InChIKeyJYJPTPOPRBYIJZ-UHFFFAOYSA-N
MW574.38 g/mol
LogP3.74
Rot. Bonds5

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

4-[5-chloro-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid (PubChem CID 122624004) has the molecular formula C23H14Cl2FN7O4S and a molecular weight of 574.38 g/mol. Its IUPAC name is 4-[5-chloro-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[5-chloro-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid
PubChem CID122624004
Molecular FormulaC23H14Cl2FN7O4S
Molecular Weight574.38 g/mol
Exact Mass573.02
IUPAC Name4-[5-chloro-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-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]c2Cl)c1F
InChIInChI=1S/C23H14Cl2FN7O4S/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(25)29-22)14-8-38-18(16(14)26)21(34)35/h1-2,5-9,36H,3-4H2,(H,28,29)(H,34,35)
InChIKeyJYJPTPOPRBYIJZ-UHFFFAOYSA-N
XLogP3.74
TPSA156.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.38
LogP ≤ 53.74
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid?
The IUPAC name of 4-[5-chloro-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid (CID 122624004) is 4-[5-chloro-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid.
What is the SMILES notation for 4-[5-chloro-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid?
The canonical SMILES for 4-[5-chloro-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-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]c2Cl)c1F.
What is the InChIKey of 4-[5-chloro-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid?
The InChIKey is JYJPTPOPRBYIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2FN7O4S/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(25)29-22)14-8-38-18(16(14)26)21(34)35/h1-2,5-9,36H,3-4H2,(H,28,29)(H,34,35).
What are the key properties of 4-[5-chloro-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid?
4-[5-chloro-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid has a molecular weight of 574.38 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid is sourced from PubChem (CID 122624004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).