1-[(3-chloro-2-fluorophenyl)methyl]-4-[1-(4-methylphenyl)sulfonyl-5-thiomorpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one

C30H26ClFN4O3S2 — CID 135332502

About 1-[(3-chloro-2-fluorophenyl)methyl]-4-[1-(4-methylphenyl)sulfonyl-5-thiomorpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one

1-[(3-chloro-2-fluorophenyl)methyl]-4-[1-(4-methylphenyl)sulfonyl-5-thiomorpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (PubChem CID 135332502) has the molecular formula C30H26ClFN4O3S2 and a molecular weight of 609.15 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-4-[1-(4-methylphenyl)sulfonyl-5-thiomorpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[(3-chloro-2-fluorophenyl)methyl]-4-[1-(4-methylphenyl)sulfonyl-5-thiomorpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
• PubChem CID: 135332502
• Molecular Formula: C30H26ClFN4O3S2
• Molecular Weight: 609.15 g/mol
• Exact Mass: 608.11
• IUPAC Name: 1-[(3-chloro-2-fluorophenyl)methyl]-4-[1-(4-methylphenyl)sulfonyl-5-thiomorpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ccn(Cc4cccc(Cl)c4F)c(=O)c3)c3cc(N4CCSCC4)cnc32)cc1
• InChI: InChI=1S/C30H26ClFN4O3S2/c1-20-5-7-24(8-6-20)41(38,39)36-19-26(25-16-23(17-33-30(25)36)34-11-13-40-14-12-34)21-9-10-35(28(37)15-21)18-22-3-2-4-27(31)29(22)32/h2-10,15-17,19H,11-14,18H2,1H3
• InChIKey: BROAPXQODVGETO-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 77.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.15
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-4-[1-(4-methylphenyl)sulfonyl-5-thiomorpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?

The IUPAC name of 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) is 1-[(3-chloro-2-fluorophenyl)methyl]-4-[1-(4-methylphenyl)sulfonyl-5-thiomorpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one.

What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]-4-[1-(4-methylphenyl)sulfonyl-5-thiomorpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?

The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-4-[1-(4-methylphenyl)sulfonyl-5-thiomorpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one is Cc1ccc(S(=O)(=O)n2cc(-c3ccn(Cc4cccc(Cl)c4F)c(=O)c3)c3cc(N4CCSCC4)cnc32)cc1.

What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-4-[1-(4-methylphenyl)sulfonyl-5-thiomorpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?

The InChIKey is BROAPXQODVGETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN4O3S2/c1-20-5-7-24(8-6-20)41(38,39)36-19-26(25-16-23(17-33-30(25)36)34-11-13-40-14-12-34)21-9-10-35(28(37)15-21)18-22-3-2-4-27(31)29(22)32/h2-10,15-17,19H,11-14,18H2,1H3.

What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-4-[1-(4-methylphenyl)sulfonyl-5-thiomorpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?

1-[(3-chloro-2-fluorophenyl)methyl]-4-[1-(4-methylphenyl)sulfonyl-5-thiomorpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one has a molecular weight of 609.15 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chloro-2-fluorophenyl)methyl]-4-[1-(4-methylphenyl)sulfonyl-5-thiomorpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one is sourced from PubChem (CID 135332502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).