5-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazole

C31H28ClN3O6S2 — CID 67003453

About 5-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazole

5-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazole (PubChem CID 67003453) has the molecular formula C31H28ClN3O6S2 and a molecular weight of 638.17 g/mol. Its IUPAC name is 5-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 5-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazole
• PubChem CID: 67003453
• Molecular Formula: C31H28ClN3O6S2
• Molecular Weight: 638.17 g/mol
• Exact Mass: 637.11
• IUPAC Name: 5-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazole
• SMILES: COCOC1(c2ncc(-c3c(Cl)cnc4c3cc(-c3ccc5c(c3)OCCO5)n4S(=O)(=O)c3ccc(C)cc3)s2)CCC1
• InChI: InChI=1S/C31H28ClN3O6S2/c1-19-4-7-21(8-5-19)43(36,37)35-24(20-6-9-25-26(14-20)40-13-12-39-25)15-22-28(23(32)16-33-29(22)35)27-17-34-30(42-27)31(10-3-11-31)41-18-38-2/h4-9,14-17H,3,10-13,18H2,1-2H3
• InChIKey: ISRZCULTJRJVHW-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 101.77 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.17
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazole?

The IUPAC name of 5-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazole (CID 67003453) is 5-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazole.

What is the SMILES notation for 5-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazole?

The canonical SMILES for 5-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazole is COCOC1(c2ncc(-c3c(Cl)cnc4c3cc(-c3ccc5c(c3)OCCO5)n4S(=O)(=O)c3ccc(C)cc3)s2)CCC1.

What is the InChIKey of 5-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazole?

The InChIKey is ISRZCULTJRJVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3O6S2/c1-19-4-7-21(8-5-19)43(36,37)35-24(20-6-9-25-26(14-20)40-13-12-39-25)15-22-28(23(32)16-33-29(22)35)27-17-34-30(42-27)31(10-3-11-31)41-18-38-2/h4-9,14-17H,3,10-13,18H2,1-2H3.

What are the key properties of 5-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazole?

5-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazole has a molecular weight of 638.17 g/mol, XLogP of 6.80, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-[1-(methoxymethoxy)cyclobutyl]-1,3-thiazole is sourced from PubChem (CID 67003453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).