3-(5-butylsulfanylthiophen-2-yl)-6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridine

C38H34N4S2 — CID 90806445

IUPAC3-(5-butylsulfanylthiophen-2-yl)-6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridine
SMILESCCCCSc1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C)cn23)s1
InChIInChI=1S/C38H34N4S2/c1-3-4-24-43-37-23-21-35(44-37)34-25-39-36-22-20-29(26-41(34)36)33-27-42(40-28(33)2)38(30-14-8-5-9-15-30,31-16-10-6-11-17-31)32-18-12-7-13-19-32/h5-23,25-27H,3-4,24H2,1-2H3
InChIKeyATEJAOGFLQRVLH-UHFFFAOYSA-N
MW610.85 g/mol
LogP9.97
Rot. Bonds10

About 3-(5-butylsulfanylthiophen-2-yl)-6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridine

3-(5-butylsulfanylthiophen-2-yl)-6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridine (PubChem CID 90806445) has the molecular formula C38H34N4S2 and a molecular weight of 610.85 g/mol. Its IUPAC name is 3-(5-butylsulfanylthiophen-2-yl)-6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name3-(5-butylsulfanylthiophen-2-yl)-6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridine
PubChem CID90806445
Molecular FormulaC38H34N4S2
Molecular Weight610.85 g/mol
Exact Mass610.22
IUPAC Name3-(5-butylsulfanylthiophen-2-yl)-6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridine
SMILESCCCCSc1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C)cn23)s1
InChIInChI=1S/C38H34N4S2/c1-3-4-24-43-37-23-21-35(44-37)34-25-39-36-22-20-29(26-41(34)36)33-27-42(40-28(33)2)38(30-14-8-5-9-15-30,31-16-10-6-11-17-31)32-18-12-7-13-19-32/h5-23,25-27H,3-4,24H2,1-2H3
InChIKeyATEJAOGFLQRVLH-UHFFFAOYSA-N
XLogP9.97
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.85
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

4-[4-[(3-Methyl-2-thienyl)-phenyl-methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
CID 3011486
4-[4-[(3-Methyl-2-thienyl)-(o-tolyl)methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
CID 3011487
4-[4-[(3-Methyl-2-thienyl)-(2-pyridyl)methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
CID 3011489
4-(1-Phenyl-3-thiophen-2-ylpyrazol-4-yl)-4,10-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 2998031
2-[[1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl]methyl]-3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridine
CID 14013470
3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-6-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224565
2-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]thieno[3,2-c]pyridine
CID 53262575
3-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]thieno[2,3-b]pyridine
CID 53262678
2-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]thieno[2,3-b]pyridine
CID 54759346
US9096589, 5,8-Dimethyl-2-[2-(1-methyl-4-thiophen-2-yl-1H-imidazol-2-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 53250350
US9096589, 5,8-Dimethyl-2-[2-(1-methyl-4-thiophen-2-yl-1H-imidazol-2-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
CID 53250503
3-(4-Fluorophenyl)-7-(2-thienyl)pyrazolo[1,5-a]pyrimidine
CID 1472857

Frequently Asked Questions

What is the IUPAC name of 3-(5-butylsulfanylthiophen-2-yl)-6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridine?
The IUPAC name of 3-(5-butylsulfanylthiophen-2-yl)-6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridine (CID 90806445) is 3-(5-butylsulfanylthiophen-2-yl)-6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridine.
What is the SMILES notation for 3-(5-butylsulfanylthiophen-2-yl)-6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridine?
The canonical SMILES for 3-(5-butylsulfanylthiophen-2-yl)-6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridine is CCCCSc1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C)cn23)s1.
What is the InChIKey of 3-(5-butylsulfanylthiophen-2-yl)-6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridine?
The InChIKey is ATEJAOGFLQRVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4S2/c1-3-4-24-43-37-23-21-35(44-37)34-25-39-36-22-20-29(26-41(34)36)33-27-42(40-28(33)2)38(30-14-8-5-9-15-30,31-16-10-6-11-17-31)32-18-12-7-13-19-32/h5-23,25-27H,3-4,24H2,1-2H3.
What are the key properties of 3-(5-butylsulfanylthiophen-2-yl)-6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridine?
3-(5-butylsulfanylthiophen-2-yl)-6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridine has a molecular weight of 610.85 g/mol, XLogP of 9.97, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-butylsulfanylthiophen-2-yl)-6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 90806445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).