4-[[6-chloro-5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol

C22H22ClN3O6S — CID 123487025

IUPAC4-[[6-chloro-5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
SMILESO=S1(=O)CC=C(c2ccc(-c3nc4nc(OC5COC(CO)C5O)[nH]c4cc3Cl)cc2)CC1
InChIInChI=1S/C22H22ClN3O6S/c23-15-9-16-21(26-22(24-16)32-18-11-31-17(10-27)20(18)28)25-19(15)14-3-1-12(2-4-14)13-5-7-33(29,30)8-6-13/h1-5,9,17-18,20,27-28H,6-8,10-11H2,(H,24,25,26)
InChIKeyVPOVRSLWUAJRND-UHFFFAOYSA-N
MW491.95 g/mol
LogP1.98
Rot. Bonds5

About 4-[[6-chloro-5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol

4-[[6-chloro-5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 123487025) has the molecular formula C22H22ClN3O6S and a molecular weight of 491.95 g/mol. Its IUPAC name is 4-[[6-chloro-5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name4-[[6-chloro-5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID123487025
Molecular FormulaC22H22ClN3O6S
Molecular Weight491.95 g/mol
Exact Mass491.09
IUPAC Name4-[[6-chloro-5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
SMILESO=S1(=O)CC=C(c2ccc(-c3nc4nc(OC5COC(CO)C5O)[nH]c4cc3Cl)cc2)CC1
InChIInChI=1S/C22H22ClN3O6S/c23-15-9-16-21(26-22(24-16)32-18-11-31-17(10-27)20(18)28)25-19(15)14-3-1-12(2-4-14)13-5-7-33(29,30)8-6-13/h1-5,9,17-18,20,27-28H,6-8,10-11H2,(H,24,25,26)
InChIKeyVPOVRSLWUAJRND-UHFFFAOYSA-N
XLogP1.98
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.95
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[6-chloro-5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol with MolForge

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Related Compounds

(2R)-4-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
CID 144579788
(2R,3R,4R)-4-[(6-chloro-5-iodo-1H-imidazo[4,5-b]pyridin-2-yl)oxy]-2-(hydroxymethyl)oxolan-3-ol
CID 90043050
(3R)-1-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
CID 162325759
(2R,3S,5R)-5-[[6-chloro-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 90077308
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 90067202
[4-[[6-chloro-5-[4-(3-fluorophenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-methyloxolan-2-yl]methanol
CID 123483831
(2R,3R,4R)-4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
CID 118276454
[(3R,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol
CID 145403780
1-[4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]propan-2-one
CID 159570802
1-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
CID 74539115
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4-chlorophenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 90067556
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-cyclopropylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 90067443

Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of 4-[[6-chloro-5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol (CID 123487025) is 4-[[6-chloro-5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for 4-[[6-chloro-5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for 4-[[6-chloro-5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol is O=S1(=O)CC=C(c2ccc(-c3nc4nc(OC5COC(CO)C5O)[nH]c4cc3Cl)cc2)CC1.
What is the InChIKey of 4-[[6-chloro-5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is VPOVRSLWUAJRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O6S/c23-15-9-16-21(26-22(24-16)32-18-11-31-17(10-27)20(18)28)25-19(15)14-3-1-12(2-4-14)13-5-7-33(29,30)8-6-13/h1-5,9,17-18,20,27-28H,6-8,10-11H2,(H,24,25,26).
What are the key properties of 4-[[6-chloro-5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol?
4-[[6-chloro-5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 491.95 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 123487025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).