3-(2-amino-5-chlorophenyl)-7-[5-[4-fluoro-5-(hydroxymethyl)thiophen-3-yl]-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol

C22H18ClFN4O3S — CID 122632711

IUPAC3-(2-amino-5-chlorophenyl)-7-[5-[4-fluoro-5-(hydroxymethyl)thiophen-3-yl]-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol
SMILESNc1ccc(Cl)cc1-c1cc2c([n+]([O-])c1)C(O)(c1ncc(-c3csc(CO)c3F)[nH]1)CC2
InChIInChI=1S/C22H18ClFN4O3S/c23-13-1-2-16(25)14(6-13)12-5-11-3-4-22(30,20(11)28(31)8-12)21-26-7-17(27-21)15-10-32-18(9-29)19(15)24/h1-2,5-8,10,29-30H,3-4,9,25H2,(H,26,27)
InChIKeyHTNYMGQUGHZYDL-UHFFFAOYSA-N
MW472.93 g/mol
LogP3.49
Rot. Bonds4

About 3-(2-amino-5-chlorophenyl)-7-[5-[4-fluoro-5-(hydroxymethyl)thiophen-3-yl]-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol

3-(2-amino-5-chlorophenyl)-7-[5-[4-fluoro-5-(hydroxymethyl)thiophen-3-yl]-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol (PubChem CID 122632711) has the molecular formula C22H18ClFN4O3S and a molecular weight of 472.93 g/mol. Its IUPAC name is 3-(2-amino-5-chlorophenyl)-7-[5-[4-fluoro-5-(hydroxymethyl)thiophen-3-yl]-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol.

Molecular Properties

Compound Name3-(2-amino-5-chlorophenyl)-7-[5-[4-fluoro-5-(hydroxymethyl)thiophen-3-yl]-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol
PubChem CID122632711
Molecular FormulaC22H18ClFN4O3S
Molecular Weight472.93 g/mol
Exact Mass472.08
IUPAC Name3-(2-amino-5-chlorophenyl)-7-[5-[4-fluoro-5-(hydroxymethyl)thiophen-3-yl]-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol
SMILESNc1ccc(Cl)cc1-c1cc2c([n+]([O-])c1)C(O)(c1ncc(-c3csc(CO)c3F)[nH]1)CC2
InChIInChI=1S/C22H18ClFN4O3S/c23-13-1-2-16(25)14(6-13)12-5-11-3-4-22(30,20(11)28(31)8-12)21-26-7-17(27-21)15-10-32-18(9-29)19(15)24/h1-2,5-8,10,29-30H,3-4,9,25H2,(H,26,27)
InChIKeyHTNYMGQUGHZYDL-UHFFFAOYSA-N
XLogP3.49
TPSA122.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(2-amino-5-chlorophenyl)-7-[5-[4-fluoro-5-(hydroxymethyl)thiophen-3-yl]-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol with MolForge

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Related Compounds

US10081617, Example 100
CID 122623964
US10081617, Example 125
CID 122623883
US10081617, Example 60
CID 122623920
US10081617, Example 25
CID 122623922
US10081617, Example 54
CID 122623942
US10081617, Example 26
CID 122623962
US10081617, Example 34
CID 122623981
US10081617, Example 101
CID 122624004
US10081617, Example 67
CID 122632627
US10081617, Example 56
CID 122632710
US10081617, Example 23
CID 136215504
US10081617, Example 24
CID 136215505

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-chlorophenyl)-7-[5-[4-fluoro-5-(hydroxymethyl)thiophen-3-yl]-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol?
The IUPAC name of 3-(2-amino-5-chlorophenyl)-7-[5-[4-fluoro-5-(hydroxymethyl)thiophen-3-yl]-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol (CID 122632711) is 3-(2-amino-5-chlorophenyl)-7-[5-[4-fluoro-5-(hydroxymethyl)thiophen-3-yl]-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol.
What is the SMILES notation for 3-(2-amino-5-chlorophenyl)-7-[5-[4-fluoro-5-(hydroxymethyl)thiophen-3-yl]-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol?
The canonical SMILES for 3-(2-amino-5-chlorophenyl)-7-[5-[4-fluoro-5-(hydroxymethyl)thiophen-3-yl]-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol is Nc1ccc(Cl)cc1-c1cc2c([n+]([O-])c1)C(O)(c1ncc(-c3csc(CO)c3F)[nH]1)CC2.
What is the InChIKey of 3-(2-amino-5-chlorophenyl)-7-[5-[4-fluoro-5-(hydroxymethyl)thiophen-3-yl]-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol?
The InChIKey is HTNYMGQUGHZYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O3S/c23-13-1-2-16(25)14(6-13)12-5-11-3-4-22(30,20(11)28(31)8-12)21-26-7-17(27-21)15-10-32-18(9-29)19(15)24/h1-2,5-8,10,29-30H,3-4,9,25H2,(H,26,27).
What are the key properties of 3-(2-amino-5-chlorophenyl)-7-[5-[4-fluoro-5-(hydroxymethyl)thiophen-3-yl]-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol?
3-(2-amino-5-chlorophenyl)-7-[5-[4-fluoro-5-(hydroxymethyl)thiophen-3-yl]-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol has a molecular weight of 472.93 g/mol, XLogP of 3.49, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-chlorophenyl)-7-[5-[4-fluoro-5-(hydroxymethyl)thiophen-3-yl]-1H-imidazol-2-yl]-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol is sourced from PubChem (CID 122632711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).