1-ethenylsulfanyl-4-methylbenzene;2-(2-ethenylsulfinylethylamino)-5-[[4-[(4-ethenylsulfinylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-6-(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile

C40H46N8O3S3 — CID 143390736

IUPAC1-ethenylsulfanyl-4-methylbenzene;2-(2-ethenylsulfinylethylamino)-5-[[4-[(4-ethenylsulfinylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-6-(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile
SMILESC=CS(=O)CCNc1nc(NCCCOC)c(/N=N/c2cc(C)c(/N=N/c3ccc(S(=O)C=C)cc3)cc2C)c(C)c1C#N.C=CSc1ccc(C)cc1
InChIInChI=1S/C31H36N8O3S2.C9H10S/c1-7-43(40)17-15-34-30-26(20-32)23(5)29(31(35-30)33-14-9-16-42-6)39-38-28-19-21(3)27(18-22(28)4)37-36-24-10-12-25(13-11-24)44(41)8-2;1-3-10-9-6-4-8(2)5-7-9/h7-8,10-13,18-19H,1-2,9,14-17H2,3-6H3,(H2,33,34,35);3-7H,1H2,2H3/b37-36+,39-38+;
InChIKeyFZRIFDLNFOPXQL-DIWDKPPBSA-N
MW783.06 g/mol
LogP10.94
Rot. Bonds18

About 1-ethenylsulfanyl-4-methylbenzene;2-(2-ethenylsulfinylethylamino)-5-[[4-[(4-ethenylsulfinylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-6-(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile

1-ethenylsulfanyl-4-methylbenzene;2-(2-ethenylsulfinylethylamino)-5-[[4-[(4-ethenylsulfinylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-6-(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile (PubChem CID 143390736) has the molecular formula C40H46N8O3S3 and a molecular weight of 783.06 g/mol. Its IUPAC name is 1-ethenylsulfanyl-4-methylbenzene;2-(2-ethenylsulfinylethylamino)-5-[[4-[(4-ethenylsulfinylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-6-(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name1-ethenylsulfanyl-4-methylbenzene;2-(2-ethenylsulfinylethylamino)-5-[[4-[(4-ethenylsulfinylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-6-(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile
PubChem CID143390736
Molecular FormulaC40H46N8O3S3
Molecular Weight783.06 g/mol
Exact Mass782.29
IUPAC Name1-ethenylsulfanyl-4-methylbenzene;2-(2-ethenylsulfinylethylamino)-5-[[4-[(4-ethenylsulfinylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-6-(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile
SMILESC=CS(=O)CCNc1nc(NCCCOC)c(/N=N/c2cc(C)c(/N=N/c3ccc(S(=O)C=C)cc3)cc2C)c(C)c1C#N.C=CSc1ccc(C)cc1
InChIInChI=1S/C31H36N8O3S2.C9H10S/c1-7-43(40)17-15-34-30-26(20-32)23(5)29(31(35-30)33-14-9-16-42-6)39-38-28-19-21(3)27(18-22(28)4)37-36-24-10-12-25(13-11-24)44(41)8-2;1-3-10-9-6-4-8(2)5-7-9/h7-8,10-13,18-19H,1-2,9,14-17H2,3-6H3,(H2,33,34,35);3-7H,1H2,2H3/b37-36+,39-38+;
InChIKeyFZRIFDLNFOPXQL-DIWDKPPBSA-N
XLogP10.94
TPSA153.55 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.06
LogP ≤ 510.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethenylsulfanyl-4-methylbenzene;2-(2-ethenylsulfinylethylamino)-5-[[4-[(4-ethenylsulfinylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-6-(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile?
The IUPAC name of 1-ethenylsulfanyl-4-methylbenzene;2-(2-ethenylsulfinylethylamino)-5-[[4-[(4-ethenylsulfinylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-6-(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile (CID 143390736) is 1-ethenylsulfanyl-4-methylbenzene;2-(2-ethenylsulfinylethylamino)-5-[[4-[(4-ethenylsulfinylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-6-(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 1-ethenylsulfanyl-4-methylbenzene;2-(2-ethenylsulfinylethylamino)-5-[[4-[(4-ethenylsulfinylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-6-(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 1-ethenylsulfanyl-4-methylbenzene;2-(2-ethenylsulfinylethylamino)-5-[[4-[(4-ethenylsulfinylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-6-(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile is C=CS(=O)CCNc1nc(NCCCOC)c(/N=N/c2cc(C)c(/N=N/c3ccc(S(=O)C=C)cc3)cc2C)c(C)c1C#N.C=CSc1ccc(C)cc1.
What is the InChIKey of 1-ethenylsulfanyl-4-methylbenzene;2-(2-ethenylsulfinylethylamino)-5-[[4-[(4-ethenylsulfinylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-6-(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile?
The InChIKey is FZRIFDLNFOPXQL-DIWDKPPBSA-N. The full InChI is InChI=1S/C31H36N8O3S2.C9H10S/c1-7-43(40)17-15-34-30-26(20-32)23(5)29(31(35-30)33-14-9-16-42-6)39-38-28-19-21(3)27(18-22(28)4)37-36-24-10-12-25(13-11-24)44(41)8-2;1-3-10-9-6-4-8(2)5-7-9/h7-8,10-13,18-19H,1-2,9,14-17H2,3-6H3,(H2,33,34,35);3-7H,1H2,2H3/b37-36+,39-38+;.
What are the key properties of 1-ethenylsulfanyl-4-methylbenzene;2-(2-ethenylsulfinylethylamino)-5-[[4-[(4-ethenylsulfinylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-6-(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile?
1-ethenylsulfanyl-4-methylbenzene;2-(2-ethenylsulfinylethylamino)-5-[[4-[(4-ethenylsulfinylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-6-(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile has a molecular weight of 783.06 g/mol, XLogP of 10.94, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylsulfanyl-4-methylbenzene;2-(2-ethenylsulfinylethylamino)-5-[[4-[(4-ethenylsulfinylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-6-(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 143390736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).