1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-2H-pyrrol-1-ium-3-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole

C46H33F2N6O4S3+ — CID 91364524

IUPAC1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-2H-pyrrol-1-ium-3-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
SMILESC[N+]1=CC=C(c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4ccccc4F)cc23)C1.O=S(=O)(c1ccccc1)n1cc(-c2cncs2)c2cc(-c3ccccc3F)cnc21
InChIInChI=1S/C24H19FN3O2S.C22H14FN3O2S2/c1-27-12-11-17(15-27)22-16-28(31(29,30)19-7-3-2-4-8-19)24-21(22)13-18(14-26-24)20-9-5-6-10-23(20)25;23-20-9-5-4-8-17(20)15-10-18-19(21-12-24-14-29-21)13-26(22(18)25-11-15)30(27,28)16-6-2-1-3-7-16/h2-14,16H,15H2,1H3;1-14H/q+1;
InChIKeyXUUMCNMDQPPQQI-UHFFFAOYSA-N
MW868.01 g/mol
LogP9.39
Rot. Bonds8

About 1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-2H-pyrrol-1-ium-3-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole

1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-2H-pyrrol-1-ium-3-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole (PubChem CID 91364524) has the molecular formula C46H33F2N6O4S3+ and a molecular weight of 868.01 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-2H-pyrrol-1-ium-3-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-2H-pyrrol-1-ium-3-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
PubChem CID91364524
Molecular FormulaC46H33F2N6O4S3+
Molecular Weight868.01 g/mol
Exact Mass867.17
IUPAC Name1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-2H-pyrrol-1-ium-3-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
SMILESC[N+]1=CC=C(c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4ccccc4F)cc23)C1.O=S(=O)(c1ccccc1)n1cc(-c2cncs2)c2cc(-c3ccccc3F)cnc21
InChIInChI=1S/C24H19FN3O2S.C22H14FN3O2S2/c1-27-12-11-17(15-27)22-16-28(31(29,30)19-7-3-2-4-8-19)24-21(22)13-18(14-26-24)20-9-5-6-10-23(20)25;23-20-9-5-4-8-17(20)15-10-18-19(21-12-24-14-29-21)13-26(22(18)25-11-15)30(27,28)16-6-2-1-3-7-16/h2-14,16H,15H2,1H3;1-14H/q+1;
InChIKeyXUUMCNMDQPPQQI-UHFFFAOYSA-N
XLogP9.39
TPSA119.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.01
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-2H-pyrrol-1-ium-3-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US9670204, 89 N-(2-ethyl-6-(1-(3-(pyrrolidin-1-yl)propylsulfonyl)piperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methylthiazol-2-amine
CID 78426434
US9670204, 57 N-(2-ethyl-6-(4-(3-(pyrrolidin-1-yl)propylsulfonyl)piperazin-1-yl)imidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methylthiazol-2-amine
CID 90446573
US20250115569, Example 151
CID 176509368
5-[[1-(Benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole
CID 58442198
2-[1-(Benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
CID 59239673
2-[1-(Benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
CID 59239703
2-[1-(Benzenesulfonyl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
CID 59239750
5-[1-(Benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
CID 59811921
5-[1-(Benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
CID 59811979
2-[1-(Benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
CID 59812130
2-[1-(Benzenesulfonyl)-5-(4-methylidenecyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
CID 70296545
3-(2,4-Difluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine
CID 90226227

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-2H-pyrrol-1-ium-3-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole?
The IUPAC name of 1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-2H-pyrrol-1-ium-3-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole (CID 91364524) is 1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-2H-pyrrol-1-ium-3-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole.
What is the SMILES notation for 1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-2H-pyrrol-1-ium-3-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole?
The canonical SMILES for 1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-2H-pyrrol-1-ium-3-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole is C[N+]1=CC=C(c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4ccccc4F)cc23)C1.O=S(=O)(c1ccccc1)n1cc(-c2cncs2)c2cc(-c3ccccc3F)cnc21.
What is the InChIKey of 1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-2H-pyrrol-1-ium-3-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole?
The InChIKey is XUUMCNMDQPPQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN3O2S.C22H14FN3O2S2/c1-27-12-11-17(15-27)22-16-28(31(29,30)19-7-3-2-4-8-19)24-21(22)13-18(14-26-24)20-9-5-6-10-23(20)25;23-20-9-5-4-8-17(20)15-10-18-19(21-12-24-14-29-21)13-26(22(18)25-11-15)30(27,28)16-6-2-1-3-7-16/h2-14,16H,15H2,1H3;1-14H/q+1;.
What are the key properties of 1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-2H-pyrrol-1-ium-3-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole?
1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-2H-pyrrol-1-ium-3-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole has a molecular weight of 868.01 g/mol, XLogP of 9.39, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-(1-methyl-2H-pyrrol-1-ium-3-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole is sourced from PubChem (CID 91364524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).