5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylbutyl]-N-(2,2-didiazenylethyl)thiophene-2-carboxamide

C29H37N5OS2 — CID 91463966

IUPAC5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylbutyl]-N-(2,2-didiazenylethyl)thiophene-2-carboxamide
SMILES[H]/N=N/C(CNC(=O)c1ccc(C(CCC)Sc2cc(C)c(-c3ccc(C(C)(C)C)cc3)c(C)c2)s1)/N=N/[H]
InChIInChI=1S/C29H37N5OS2/c1-7-8-23(24-13-14-25(37-24)28(35)32-17-26(33-30)34-31)36-22-15-18(2)27(19(3)16-22)20-9-11-21(12-10-20)29(4,5)6/h9-16,23,26,30-31H,7-8,17H2,1-6H3,(H,32,35)/b33-30+,34-31+
InChIKeyXQKAGOOCKSFHOF-MWAULZJESA-N
MW535.78 g/mol
LogP9.08
Rot. Bonds11

About 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylbutyl]-N-(2,2-didiazenylethyl)thiophene-2-carboxamide

5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylbutyl]-N-(2,2-didiazenylethyl)thiophene-2-carboxamide (PubChem CID 91463966) has the molecular formula C29H37N5OS2 and a molecular weight of 535.78 g/mol. Its IUPAC name is 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylbutyl]-N-(2,2-didiazenylethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylbutyl]-N-(2,2-didiazenylethyl)thiophene-2-carboxamide
PubChem CID91463966
Molecular FormulaC29H37N5OS2
Molecular Weight535.78 g/mol
Exact Mass535.24
IUPAC Name5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylbutyl]-N-(2,2-didiazenylethyl)thiophene-2-carboxamide
SMILES[H]/N=N/C(CNC(=O)c1ccc(C(CCC)Sc2cc(C)c(-c3ccc(C(C)(C)C)cc3)c(C)c2)s1)/N=N/[H]
InChIInChI=1S/C29H37N5OS2/c1-7-8-23(24-13-14-25(37-24)28(35)32-17-26(33-30)34-31)36-22-15-18(2)27(19(3)16-22)20-9-11-21(12-10-20)29(4,5)6/h9-16,23,26,30-31H,7-8,17H2,1-6H3,(H,32,35)/b33-30+,34-31+
InChIKeyXQKAGOOCKSFHOF-MWAULZJESA-N
XLogP9.08
TPSA101.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.78
LogP ≤ 59.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylbutyl]-N-(2,2-didiazenylethyl)thiophene-2-carboxamide?
The IUPAC name of 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylbutyl]-N-(2,2-didiazenylethyl)thiophene-2-carboxamide (CID 91463966) is 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylbutyl]-N-(2,2-didiazenylethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylbutyl]-N-(2,2-didiazenylethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylbutyl]-N-(2,2-didiazenylethyl)thiophene-2-carboxamide is [H]/N=N/C(CNC(=O)c1ccc(C(CCC)Sc2cc(C)c(-c3ccc(C(C)(C)C)cc3)c(C)c2)s1)/N=N/[H].
What is the InChIKey of 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylbutyl]-N-(2,2-didiazenylethyl)thiophene-2-carboxamide?
The InChIKey is XQKAGOOCKSFHOF-MWAULZJESA-N. The full InChI is InChI=1S/C29H37N5OS2/c1-7-8-23(24-13-14-25(37-24)28(35)32-17-26(33-30)34-31)36-22-15-18(2)27(19(3)16-22)20-9-11-21(12-10-20)29(4,5)6/h9-16,23,26,30-31H,7-8,17H2,1-6H3,(H,32,35)/b33-30+,34-31+.
What are the key properties of 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylbutyl]-N-(2,2-didiazenylethyl)thiophene-2-carboxamide?
5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylbutyl]-N-(2,2-didiazenylethyl)thiophene-2-carboxamide has a molecular weight of 535.78 g/mol, XLogP of 9.08, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanylbutyl]-N-(2,2-didiazenylethyl)thiophene-2-carboxamide is sourced from PubChem (CID 91463966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).