2-benzylsulfanyl-3-[(2-benzylsulfanyl-7-methylpyrazolo[1,5-a]pyridin-3-yl)disulfanyl]-7-methylpyrazolo[1,5-a]pyridine

C30H26N4S4 — CID 101455421

IUPAC2-benzylsulfanyl-3-[(2-benzylsulfanyl-7-methylpyrazolo[1,5-a]pyridin-3-yl)disulfanyl]-7-methylpyrazolo[1,5-a]pyridine
SMILESCc1cccc2c(SSc3c(SCc4ccccc4)nn4c(C)cccc34)c(SCc3ccccc3)nn12
InChIInChI=1S/C30H26N4S4/c1-21-11-9-17-25-27(29(31-33(21)25)35-19-23-13-5-3-6-14-23)37-38-28-26-18-10-12-22(2)34(26)32-30(28)36-20-24-15-7-4-8-16-24/h3-18H,19-20H2,1-2H3
InChIKeyIKYOBQOEYNUBIQ-UHFFFAOYSA-N
MW570.83 g/mol
LogP8.98
Rot. Bonds9

About 2-benzylsulfanyl-3-[(2-benzylsulfanyl-7-methylpyrazolo[1,5-a]pyridin-3-yl)disulfanyl]-7-methylpyrazolo[1,5-a]pyridine

2-benzylsulfanyl-3-[(2-benzylsulfanyl-7-methylpyrazolo[1,5-a]pyridin-3-yl)disulfanyl]-7-methylpyrazolo[1,5-a]pyridine (PubChem CID 101455421) has the molecular formula C30H26N4S4 and a molecular weight of 570.83 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-[(2-benzylsulfanyl-7-methylpyrazolo[1,5-a]pyridin-3-yl)disulfanyl]-7-methylpyrazolo[1,5-a]pyridine.

Molecular Properties

Compound Name2-benzylsulfanyl-3-[(2-benzylsulfanyl-7-methylpyrazolo[1,5-a]pyridin-3-yl)disulfanyl]-7-methylpyrazolo[1,5-a]pyridine
PubChem CID101455421
Molecular FormulaC30H26N4S4
Molecular Weight570.83 g/mol
Exact Mass570.10
IUPAC Name2-benzylsulfanyl-3-[(2-benzylsulfanyl-7-methylpyrazolo[1,5-a]pyridin-3-yl)disulfanyl]-7-methylpyrazolo[1,5-a]pyridine
SMILESCc1cccc2c(SSc3c(SCc4ccccc4)nn4c(C)cccc34)c(SCc3ccccc3)nn12
InChIInChI=1S/C30H26N4S4/c1-21-11-9-17-25-27(29(31-33(21)25)35-19-23-13-5-3-6-14-23)37-38-28-26-18-10-12-22(2)34(26)32-30(28)36-20-24-15-7-4-8-16-24/h3-18H,19-20H2,1-2H3
InChIKeyIKYOBQOEYNUBIQ-UHFFFAOYSA-N
XLogP8.98
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.83
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-benzylsulfanyl-2-chloro-3-methylbenzene
CID 138676807
4-benzylsulfanyl-1-(2,2-difluoroethyl)-3,5-dimethylpyrazole
CID 164871974
(4-benzylsulfanylbenzimidazol-1-yl) thiohypofluorite
CID 155711461
4-benzylsulfanyl-6-chloro-2,5-dimethylpyrimidine
CID 63731221
2-benzylsulfanyl-6-chloro-3-methylpyridine
CID 139389202
6-benzylsulfanyl-5-methyl-1,2,4-triazine
CID 13433503
[2,3-bis(benzylsulfanyl)phenyl]boronic acid
CID 90046129
6-benzylsulfanyl-7-methylpurin-2-amine
CID 166565035
4-benzylsulfanyl-1-methylimidazole
CID 19810957
acetaldehyde;1-benzylsulfanyl-2-methylbenzene
CID 142946085
4-benzylsulfanyl-5-chloro-2-methylpyridazin-3-one
CID 10492018
4,7-bis(benzylsulfanyl)-[1,3]thiazolo[4,5-d]pyridazine
CID 6406876

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-[(2-benzylsulfanyl-7-methylpyrazolo[1,5-a]pyridin-3-yl)disulfanyl]-7-methylpyrazolo[1,5-a]pyridine?
The IUPAC name of 2-benzylsulfanyl-3-[(2-benzylsulfanyl-7-methylpyrazolo[1,5-a]pyridin-3-yl)disulfanyl]-7-methylpyrazolo[1,5-a]pyridine (CID 101455421) is 2-benzylsulfanyl-3-[(2-benzylsulfanyl-7-methylpyrazolo[1,5-a]pyridin-3-yl)disulfanyl]-7-methylpyrazolo[1,5-a]pyridine.
What is the SMILES notation for 2-benzylsulfanyl-3-[(2-benzylsulfanyl-7-methylpyrazolo[1,5-a]pyridin-3-yl)disulfanyl]-7-methylpyrazolo[1,5-a]pyridine?
The canonical SMILES for 2-benzylsulfanyl-3-[(2-benzylsulfanyl-7-methylpyrazolo[1,5-a]pyridin-3-yl)disulfanyl]-7-methylpyrazolo[1,5-a]pyridine is Cc1cccc2c(SSc3c(SCc4ccccc4)nn4c(C)cccc34)c(SCc3ccccc3)nn12.
What is the InChIKey of 2-benzylsulfanyl-3-[(2-benzylsulfanyl-7-methylpyrazolo[1,5-a]pyridin-3-yl)disulfanyl]-7-methylpyrazolo[1,5-a]pyridine?
The InChIKey is IKYOBQOEYNUBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4S4/c1-21-11-9-17-25-27(29(31-33(21)25)35-19-23-13-5-3-6-14-23)37-38-28-26-18-10-12-22(2)34(26)32-30(28)36-20-24-15-7-4-8-16-24/h3-18H,19-20H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-3-[(2-benzylsulfanyl-7-methylpyrazolo[1,5-a]pyridin-3-yl)disulfanyl]-7-methylpyrazolo[1,5-a]pyridine?
2-benzylsulfanyl-3-[(2-benzylsulfanyl-7-methylpyrazolo[1,5-a]pyridin-3-yl)disulfanyl]-7-methylpyrazolo[1,5-a]pyridine has a molecular weight of 570.83 g/mol, XLogP of 8.98, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-[(2-benzylsulfanyl-7-methylpyrazolo[1,5-a]pyridin-3-yl)disulfanyl]-7-methylpyrazolo[1,5-a]pyridine is sourced from PubChem (CID 101455421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).