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

C24H18ClFN8O5S2 — CID 122623883

IUPAC4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluoro-N-methylsulfonylthiophene-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1scc(-c2cnc(C3(O)CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]([O-])c43)[nH]2)c1F
InChIInChI=1S/C24H18ClFN8O5S2/c1-41(38,39)30-22(35)20-19(26)16(10-40-20)17-8-27-23(29-17)24(36)5-4-12-6-13(9-34(37)21(12)24)15-7-14(25)2-3-18(15)33-11-28-31-32-33/h2-3,6-11,36H,4-5H2,1H3,(H,27,29)(H,30,35)
InChIKeyJUTLTRBWNIBROL-UHFFFAOYSA-N
MW617.04 g/mol
LogP2.08
Rot. Bonds6

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

4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluoro-N-methylsulfonylthiophene-2-carboxamide (PubChem CID 122623883) has the molecular formula C24H18ClFN8O5S2 and a molecular weight of 617.04 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]-1H-imidazol-5-yl]-3-fluoro-N-methylsulfonylthiophene-2-carboxamide.

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]-1H-imidazol-5-yl]-3-fluoro-N-methylsulfonylthiophene-2-carboxamide
PubChem CID122623883
Molecular FormulaC24H18ClFN8O5S2
Molecular Weight617.04 g/mol
Exact Mass616.05
IUPAC Name4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluoro-N-methylsulfonylthiophene-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1scc(-c2cnc(C3(O)CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]([O-])c43)[nH]2)c1F
InChIInChI=1S/C24H18ClFN8O5S2/c1-41(38,39)30-22(35)20-19(26)16(10-40-20)17-8-27-23(29-17)24(36)5-4-12-6-13(9-34(37)21(12)24)15-7-14(25)2-3-18(15)33-11-28-31-32-33/h2-3,6-11,36H,4-5H2,1H3,(H,27,29)(H,30,35)
InChIKeyJUTLTRBWNIBROL-UHFFFAOYSA-N
XLogP2.08
TPSA182.69 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.04
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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]-1H-imidazol-5-yl]-3-fluoro-N-methylsulfonylthiophene-2-carboxamide?
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]-1H-imidazol-5-yl]-3-fluoro-N-methylsulfonylthiophene-2-carboxamide (CID 122623883) is 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluoro-N-methylsulfonylthiophene-2-carboxamide.
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]-1H-imidazol-5-yl]-3-fluoro-N-methylsulfonylthiophene-2-carboxamide?
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]-1H-imidazol-5-yl]-3-fluoro-N-methylsulfonylthiophene-2-carboxamide is CS(=O)(=O)NC(=O)c1scc(-c2cnc(C3(O)CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]([O-])c43)[nH]2)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]-1H-imidazol-5-yl]-3-fluoro-N-methylsulfonylthiophene-2-carboxamide?
The InChIKey is JUTLTRBWNIBROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN8O5S2/c1-41(38,39)30-22(35)20-19(26)16(10-40-20)17-8-27-23(29-17)24(36)5-4-12-6-13(9-34(37)21(12)24)15-7-14(25)2-3-18(15)33-11-28-31-32-33/h2-3,6-11,36H,4-5H2,1H3,(H,27,29)(H,30,35).
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]-1H-imidazol-5-yl]-3-fluoro-N-methylsulfonylthiophene-2-carboxamide?
4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluoro-N-methylsulfonylthiophene-2-carboxamide has a molecular weight of 617.04 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 11 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]-1H-imidazol-5-yl]-3-fluoro-N-methylsulfonylthiophene-2-carboxamide is sourced from PubChem (CID 122623883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).