1-[(4-chlorophenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one

C23H21ClN4O2S — CID 145311929

IUPAC1-[(4-chlorophenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
SMILESO=c1cc(-c2cn(S)c3ncc(N4CCOCC4)cc23)ccn1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN4O2S/c24-18-3-1-16(2-4-18)14-27-6-5-17(11-22(27)29)21-15-28(31)23-20(21)12-19(13-25-23)26-7-9-30-10-8-26/h1-6,11-13,15,31H,7-10,14H2
InChIKeySUSIDOPRJIXBCC-UHFFFAOYSA-N
MW452.97 g/mol
LogP4.10
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one

1-[(4-chlorophenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one (PubChem CID 145311929) has the molecular formula C23H21ClN4O2S and a molecular weight of 452.97 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
PubChem CID145311929
Molecular FormulaC23H21ClN4O2S
Molecular Weight452.97 g/mol
Exact Mass452.11
IUPAC Name1-[(4-chlorophenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
SMILESO=c1cc(-c2cn(S)c3ncc(N4CCOCC4)cc23)ccn1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN4O2S/c24-18-3-1-16(2-4-18)14-27-6-5-17(11-22(27)29)21-15-28(31)23-20(21)12-19(13-25-23)26-7-9-30-10-8-26/h1-6,11-13,15,31H,7-10,14H2
InChIKeySUSIDOPRJIXBCC-UHFFFAOYSA-N
XLogP4.10
TPSA52.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.97
LogP ≤ 54.10
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

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-[(3,4-dichlorophenyl)methyl]-4-(1-sulfanyl-5-thiomorpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
CID 145311925
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-hydroxyazetidin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
CID 146246688
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
[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-4-(trifluoromethyl)phenyl]methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
CID 135332427
1-[(5-chloro-2-methoxyphenyl)methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
CID 135332429
4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]-1-[(2,3,4-trifluorophenyl)methyl]pyridin-2-one
CID 135332455
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
1-[(3-chloro-5-propan-2-yloxyphenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
CID 135332467

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one (CID 145311929) is 1-[(4-chlorophenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one is O=c1cc(-c2cn(S)c3ncc(N4CCOCC4)cc23)ccn1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?
The InChIKey is SUSIDOPRJIXBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2S/c24-18-3-1-16(2-4-18)14-27-6-5-17(11-22(27)29)21-15-28(31)23-20(21)12-19(13-25-23)26-7-9-30-10-8-26/h1-6,11-13,15,31H,7-10,14H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?
1-[(4-chlorophenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one has a molecular weight of 452.97 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one is sourced from PubChem (CID 145311929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).