1-(benzenesulfonyl)-5-butylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

C39H34N4O2S2 — CID 59128687

IUPAC1-(benzenesulfonyl)-5-butylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESCCCCSc1cnc2c(c1)c(-c1cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C39H34N4O2S2/c1-2-3-24-46-34-25-36-37(29-42(38(36)40-27-34)47(44,45)35-22-14-7-15-23-35)30-26-41-43(28-30)39(31-16-8-4-9-17-31,32-18-10-5-11-19-32)33-20-12-6-13-21-33/h4-23,25-29H,2-3,24H2,1H3
InChIKeyBJMUWELQXUYEHL-UHFFFAOYSA-N
MW654.86 g/mol
LogP8.87
Rot. Bonds11

About 1-(benzenesulfonyl)-5-butylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-butylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 59128687) has the molecular formula C39H34N4O2S2 and a molecular weight of 654.86 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-butylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-butylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
PubChem CID59128687
Molecular FormulaC39H34N4O2S2
Molecular Weight654.86 g/mol
Exact Mass654.21
IUPAC Name1-(benzenesulfonyl)-5-butylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESCCCCSc1cnc2c(c1)c(-c1cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C39H34N4O2S2/c1-2-3-24-46-34-25-36-37(29-42(38(36)40-27-34)47(44,45)35-22-14-7-15-23-35)30-26-41-43(28-30)39(31-16-8-4-9-17-31,32-18-10-5-11-19-32)33-20-12-6-13-21-33/h4-23,25-29H,2-3,24H2,1H3
InChIKeyBJMUWELQXUYEHL-UHFFFAOYSA-N
XLogP8.87
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.86
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-butylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-butylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (CID 59128687) is 1-(benzenesulfonyl)-5-butylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-butylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-butylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is CCCCSc1cnc2c(c1)c(-c1cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c1)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-5-butylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is BJMUWELQXUYEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N4O2S2/c1-2-3-24-46-34-25-36-37(29-42(38(36)40-27-34)47(44,45)35-22-14-7-15-23-35)30-26-41-43(28-30)39(31-16-8-4-9-17-31,32-18-10-5-11-19-32)33-20-12-6-13-21-33/h4-23,25-29H,2-3,24H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-5-butylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-butylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 654.86 g/mol, XLogP of 8.87, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-butylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59128687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).