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

C24H17ClFN7O4S — CID 122623942

IUPAC4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-5-methyl-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid
SMILESCc1[nH]c(C2(O)CCc3cc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]([O-])c32)nc1-c1csc(C(=O)O)c1F
InChIInChI=1S/C24H17ClFN7O4S/c1-11-19(16-9-38-20(18(16)26)22(34)35)29-23(28-11)24(36)5-4-12-6-13(8-33(37)21(12)24)15-7-14(25)2-3-17(15)32-10-27-30-31-32/h2-3,6-10,36H,4-5H2,1H3,(H,28,29)(H,34,35)
InChIKeyQQMUOXBZGPMZPZ-UHFFFAOYSA-N
MW553.96 g/mol
LogP3.40
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-methyl-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-methyl-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid (PubChem CID 122623942) has the molecular formula C24H17ClFN7O4S and a molecular weight of 553.96 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-methyl-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-methyl-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid
PubChem CID122623942
Molecular FormulaC24H17ClFN7O4S
Molecular Weight553.96 g/mol
Exact Mass553.07
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-methyl-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid
SMILESCc1[nH]c(C2(O)CCc3cc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]([O-])c32)nc1-c1csc(C(=O)O)c1F
InChIInChI=1S/C24H17ClFN7O4S/c1-11-19(16-9-38-20(18(16)26)22(34)35)29-23(28-11)24(36)5-4-12-6-13(8-33(37)21(12)24)15-7-14(25)2-3-17(15)32-10-27-30-31-32/h2-3,6-10,36H,4-5H2,1H3,(H,28,29)(H,34,35)
InChIKeyQQMUOXBZGPMZPZ-UHFFFAOYSA-N
XLogP3.40
TPSA156.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.96
LogP ≤ 53.40
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-methyl-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-methyl-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid (CID 122623942) 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-methyl-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-methyl-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-methyl-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid is Cc1[nH]c(C2(O)CCc3cc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]([O-])c32)nc1-c1csc(C(=O)O)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-methyl-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid?
The InChIKey is QQMUOXBZGPMZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN7O4S/c1-11-19(16-9-38-20(18(16)26)22(34)35)29-23(28-11)24(36)5-4-12-6-13(8-33(37)21(12)24)15-7-14(25)2-3-17(15)32-10-27-30-31-32/h2-3,6-10,36H,4-5H2,1H3,(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-methyl-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-methyl-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid has a molecular weight of 553.96 g/mol, XLogP of 3.40, 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-methyl-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid is sourced from PubChem (CID 122623942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).