2-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;2-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole

C44H40N6O4S4 — CID 159573073

About 2-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;2-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole

2-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;2-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole (PubChem CID 159573073) has the molecular formula C44H40N6O4S4 and a molecular weight of 845.11 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;2-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;2-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
• PubChem CID: 159573073
• Molecular Formula: C44H40N6O4S4
• Molecular Weight: 845.11 g/mol
• Exact Mass: 844.20
• IUPAC Name: 2-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;2-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
• SMILES: O=S(=O)(c1ccccc1)n1cc(-c2nccs2)c2cc(C3=CCCCC3)cnc21.O=S(=O)(c1ccccc1)n1cc(-c2nccs2)c2cc(C3CCCCC3)cnc21
• InChI: InChI=1S/C22H21N3O2S2.C22H19N3O2S2/c2*26-29(27,18-9-5-2-6-10-18)25-15-20(22-23-11-12-28-22)19-13-17(14-24-21(19)25)16-7-3-1-4-8-16/h2,5-6,9-16H,1,3-4,7-8H2;2,5-7,9-15H,1,3-4,8H2
• InChIKey: MIBKGQZQPYKZIY-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 129.70 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.11
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;2-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole?

The IUPAC name of 2-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;2-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole (CID 159573073) is 2-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;2-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole.

What is the SMILES notation for 2-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;2-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole?

The canonical SMILES for 2-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;2-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole is O=S(=O)(c1ccccc1)n1cc(-c2nccs2)c2cc(C3=CCCCC3)cnc21.O=S(=O)(c1ccccc1)n1cc(-c2nccs2)c2cc(C3CCCCC3)cnc21.

What is the InChIKey of 2-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;2-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole?

The InChIKey is MIBKGQZQPYKZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S2.C22H19N3O2S2/c2*26-29(27,18-9-5-2-6-10-18)25-15-20(22-23-11-12-28-22)19-13-17(14-24-21(19)25)16-7-3-1-4-8-16/h2,5-6,9-16H,1,3-4,7-8H2;2,5-7,9-15H,1,3-4,8H2.

What are the key properties of 2-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;2-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole?

2-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;2-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole has a molecular weight of 845.11 g/mol, XLogP of 10.80, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;2-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole is sourced from PubChem (CID 159573073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).