1-[(3,4-dichlorophenyl)methyl]-4-(1-sulfanyl-5-thiomorpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one

C23H20Cl2N4OS2 — CID 145311925

IUPAC1-[(3,4-dichlorophenyl)methyl]-4-(1-sulfanyl-5-thiomorpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
SMILESO=c1cc(-c2cn(S)c3ncc(N4CCSCC4)cc23)ccn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H20Cl2N4OS2/c24-20-2-1-15(9-21(20)25)13-28-4-3-16(10-22(28)30)19-14-29(31)23-18(19)11-17(12-26-23)27-5-7-32-8-6-27/h1-4,9-12,14,31H,5-8,13H2
InChIKeyHTFHGMYIMVJJFX-UHFFFAOYSA-N
MW503.48 g/mol
LogP5.47
Rot. Bonds4

About 1-[(3,4-dichlorophenyl)methyl]-4-(1-sulfanyl-5-thiomorpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one

1-[(3,4-dichlorophenyl)methyl]-4-(1-sulfanyl-5-thiomorpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one (PubChem CID 145311925) has the molecular formula C23H20Cl2N4OS2 and a molecular weight of 503.48 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-4-(1-sulfanyl-5-thiomorpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-4-(1-sulfanyl-5-thiomorpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
PubChem CID145311925
Molecular FormulaC23H20Cl2N4OS2
Molecular Weight503.48 g/mol
Exact Mass502.05
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-4-(1-sulfanyl-5-thiomorpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
SMILESO=c1cc(-c2cn(S)c3ncc(N4CCSCC4)cc23)ccn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H20Cl2N4OS2/c24-20-2-1-15(9-21(20)25)13-28-4-3-16(10-22(28)30)19-14-29(31)23-18(19)11-17(12-26-23)27-5-7-32-8-6-27/h1-4,9-12,14,31H,5-8,13H2
InChIKeyHTFHGMYIMVJJFX-UHFFFAOYSA-N
XLogP5.47
TPSA43.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.48
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
CID 146246688
1-[(4-chlorophenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
CID 145311929
ethane;1-[(4-fluoro-3-methylphenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
CID 145311908
1-[(3-chloro-4-methylphenyl)methyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
CID 170021201
1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxypyrrolidin-1-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
CID 135332479
1-[(3-chloro-2-fluorophenyl)methyl]-4-[1-(4-methylphenyl)sulfonyl-5-thiomorpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
CID 135332502
1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
CID 135332427
[3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate
CID 135332484
1-[[3-chloro-5-(methoxymethyl)phenyl]methyl]-4-(1-methyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
CID 161080930
lithium 4-[5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]pyrrolo[2,3-b]pyridin-1-id-3-yl]-1-[(3,4-dichlorophenyl)methyl]pyridin-2-one
CID 145311801
ditert-butyl [3-[1-[(3-fluoro-5-methylphenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl phosphate
CID 146246746
[3-[1-[(3-chloro-2-fluorophenyl)methyl]-2-oxo-4-pyridinyl]-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate
CID 135332459

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-4-(1-sulfanyl-5-thiomorpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-4-(1-sulfanyl-5-thiomorpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one (CID 145311925) is 1-[(3,4-dichlorophenyl)methyl]-4-(1-sulfanyl-5-thiomorpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-4-(1-sulfanyl-5-thiomorpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-4-(1-sulfanyl-5-thiomorpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one is O=c1cc(-c2cn(S)c3ncc(N4CCSCC4)cc23)ccn1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-4-(1-sulfanyl-5-thiomorpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?
The InChIKey is HTFHGMYIMVJJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4OS2/c24-20-2-1-15(9-21(20)25)13-28-4-3-16(10-22(28)30)19-14-29(31)23-18(19)11-17(12-26-23)27-5-7-32-8-6-27/h1-4,9-12,14,31H,5-8,13H2.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-4-(1-sulfanyl-5-thiomorpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?
1-[(3,4-dichlorophenyl)methyl]-4-(1-sulfanyl-5-thiomorpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one has a molecular weight of 503.48 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-4-(1-sulfanyl-5-thiomorpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one is sourced from PubChem (CID 145311925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).