1-(benzenesulfonyl)-5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]pyrrolo[2,3-b]pyridine

C26H21Cl2N3O3S2 — CID 58442148

About 1-(benzenesulfonyl)-5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]pyrrolo[2,3-b]pyridine (PubChem CID 58442148) has the molecular formula C26H21Cl2N3O3S2 and a molecular weight of 558.51 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]pyrrolo[2,3-b]pyridine
• PubChem CID: 58442148
• Molecular Formula: C26H21Cl2N3O3S2
• Molecular Weight: 558.51 g/mol
• Exact Mass: 557.04
• IUPAC Name: 1-(benzenesulfonyl)-5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]pyrrolo[2,3-b]pyridine
• SMILES: COc1ccc(CCc2cc(Cl)c(Cc3cn(S(=O)(=O)c4ccccc4)c4ncc(Cl)cc34)s2)cn1
• InChI: InChI=1S/C26H21Cl2N3O3S2/c1-34-25-10-8-17(14-29-25)7-9-20-13-23(28)24(35-20)11-18-16-31(26-22(18)12-19(27)15-30-26)36(32,33)21-5-3-2-4-6-21/h2-6,8,10,12-16H,7,9,11H2,1H3
• InChIKey: OPZURRRWIHOTEW-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 74.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.51
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]pyrrolo[2,3-b]pyridine?

The IUPAC name of 1-(benzenesulfonyl)-5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]pyrrolo[2,3-b]pyridine (CID 58442148) is 1-(benzenesulfonyl)-5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 1-(benzenesulfonyl)-5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]pyrrolo[2,3-b]pyridine?

The canonical SMILES for 1-(benzenesulfonyl)-5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]pyrrolo[2,3-b]pyridine is COc1ccc(CCc2cc(Cl)c(Cc3cn(S(=O)(=O)c4ccccc4)c4ncc(Cl)cc34)s2)cn1.

What is the InChIKey of 1-(benzenesulfonyl)-5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]pyrrolo[2,3-b]pyridine?

The InChIKey is OPZURRRWIHOTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3O3S2/c1-34-25-10-8-17(14-29-25)7-9-20-13-23(28)24(35-20)11-18-16-31(26-22(18)12-19(27)15-30-26)36(32,33)21-5-3-2-4-6-21/h2-6,8,10,12-16H,7,9,11H2,1H3.

What are the key properties of 1-(benzenesulfonyl)-5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]pyrrolo[2,3-b]pyridine?

1-(benzenesulfonyl)-5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]pyrrolo[2,3-b]pyridine has a molecular weight of 558.51 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-5-chloro-3-[[3-chloro-5-[2-(6-methoxy-3-pyridinyl)ethyl]thiophen-2-yl]methyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58442148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).