sodium;1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-phenylsulfanyl-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide

C38H29N8NaO3S3 — CID 157067047

IUPACsodium;1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-phenylsulfanyl-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cn[nH]c2)c2cc(Sc3ccccc3)cnc21.[Na+].[OH-].c1ccc(Sc2cnc3[nH]cc(-c4cn[nH]c4)c3c2)cc1
InChIInChI=1S/C22H16N4O2S2.C16H12N4S.Na.H2O/c27-30(28,19-9-5-2-6-10-19)26-15-21(16-12-24-25-13-16)20-11-18(14-23-22(20)26)29-17-7-3-1-4-8-17;1-2-4-12(5-3-1)21-13-6-14-15(11-7-19-20-8-11)10-18-16(14)17-9-13;;/h1-15H,(H,24,25);1-10H,(H,17,18)(H,19,20);;1H2/q;;+1;/p-1
InChIKeyABZOMSPVTQSUPW-UHFFFAOYSA-M
MW764.89 g/mol
LogP5.75
Rot. Bonds8

About sodium;1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-phenylsulfanyl-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide

sodium;1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-phenylsulfanyl-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide (PubChem CID 157067047) has the molecular formula C38H29N8NaO3S3 and a molecular weight of 764.89 g/mol. Its IUPAC name is sodium;1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-phenylsulfanyl-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide.

Molecular Properties

Compound Namesodium;1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-phenylsulfanyl-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide
PubChem CID157067047
Molecular FormulaC38H29N8NaO3S3
Molecular Weight764.89 g/mol
Exact Mass764.14
IUPAC Namesodium;1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-phenylsulfanyl-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cn[nH]c2)c2cc(Sc3ccccc3)cnc21.[Na+].[OH-].c1ccc(Sc2cnc3[nH]cc(-c4cn[nH]c4)c3c2)cc1
InChIInChI=1S/C22H16N4O2S2.C16H12N4S.Na.H2O/c27-30(28,19-9-5-2-6-10-19)26-15-21(16-12-24-25-13-16)20-11-18(14-23-22(20)26)29-17-7-3-1-4-8-17;1-2-4-12(5-3-1)21-13-6-14-15(11-7-19-20-8-11)10-18-16(14)17-9-13;;/h1-15H,(H,24,25);1-10H,(H,17,18)(H,19,20);;1H2/q;;+1;/p-1
InChIKeyABZOMSPVTQSUPW-UHFFFAOYSA-M
XLogP5.75
TPSA168.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.89
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze sodium;1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-phenylsulfanyl-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide with MolForge

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Related Compounds

1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 59812189
3-[1-[(3-Fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 118195008
1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 143731646
1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 143731834
1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 160332071
1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methane
CID 160587327
1-(benzenesulfonyl)-5-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 162196710
5-Phenylsulfanyl-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 16064793
5-(Benzenesulfinyl)-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 16064797
5-(Butane-1-sulfinyl)-3-(1h-pyrazol-4-yl)-1h-pyrrolo[2,3-b]pyridine
CID 16064798
5-(Butane-1-sulfonyl)-3-(1h-pyrazol-4-yl)-1h-pyrrolo[2,3-b]pyridine
CID 16064799
1-(phenylsulfonyl)-5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 57502422

Frequently Asked Questions

What is the IUPAC name of sodium;1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-phenylsulfanyl-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide?
The IUPAC name of sodium;1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-phenylsulfanyl-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide (CID 157067047) is sodium;1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-phenylsulfanyl-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide.
What is the SMILES notation for sodium;1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-phenylsulfanyl-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide?
The canonical SMILES for sodium;1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-phenylsulfanyl-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide is O=S(=O)(c1ccccc1)n1cc(-c2cn[nH]c2)c2cc(Sc3ccccc3)cnc21.[Na+].[OH-].c1ccc(Sc2cnc3[nH]cc(-c4cn[nH]c4)c3c2)cc1.
What is the InChIKey of sodium;1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-phenylsulfanyl-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide?
The InChIKey is ABZOMSPVTQSUPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H16N4O2S2.C16H12N4S.Na.H2O/c27-30(28,19-9-5-2-6-10-19)26-15-21(16-12-24-25-13-16)20-11-18(14-23-22(20)26)29-17-7-3-1-4-8-17;1-2-4-12(5-3-1)21-13-6-14-15(11-7-19-20-8-11)10-18-16(14)17-9-13;;/h1-15H,(H,24,25);1-10H,(H,17,18)(H,19,20);;1H2/q;;+1;/p-1.
What are the key properties of sodium;1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-phenylsulfanyl-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide?
sodium;1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-phenylsulfanyl-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide has a molecular weight of 764.89 g/mol, XLogP of 5.75, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-phenylsulfanyl-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;hydroxide is sourced from PubChem (CID 157067047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).