N'-tert-butyl-N-(butyldisulfanyl)-N'-(3,5-dimethylbenzoyl)-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide

C28H38N2O3S2 — CID 25155280

IUPACN'-tert-butyl-N-(butyldisulfanyl)-N'-(3,5-dimethylbenzoyl)-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide
SMILESCCCCSSN(C(=O)c1ccc2c(c1C)OC(C)C2)N(C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C28H38N2O3S2/c1-9-10-13-34-35-30(27(32)24-12-11-22-17-20(4)33-25(22)21(24)5)29(28(6,7)8)26(31)23-15-18(2)14-19(3)16-23/h11-12,14-16,20H,9-10,13,17H2,1-8H3
InChIKeyLMQLUCPCICWIKC-UHFFFAOYSA-N
MW514.76 g/mol
LogP7.33
Rot. Bonds7

About N'-tert-butyl-N-(butyldisulfanyl)-N'-(3,5-dimethylbenzoyl)-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide

N'-tert-butyl-N-(butyldisulfanyl)-N'-(3,5-dimethylbenzoyl)-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide (PubChem CID 25155280) has the molecular formula C28H38N2O3S2 and a molecular weight of 514.76 g/mol. Its IUPAC name is N'-tert-butyl-N-(butyldisulfanyl)-N'-(3,5-dimethylbenzoyl)-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide.

Molecular Properties

Compound NameN'-tert-butyl-N-(butyldisulfanyl)-N'-(3,5-dimethylbenzoyl)-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide
PubChem CID25155280
Molecular FormulaC28H38N2O3S2
Molecular Weight514.76 g/mol
Exact Mass514.23
IUPAC NameN'-tert-butyl-N-(butyldisulfanyl)-N'-(3,5-dimethylbenzoyl)-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide
SMILESCCCCSSN(C(=O)c1ccc2c(c1C)OC(C)C2)N(C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C28H38N2O3S2/c1-9-10-13-34-35-30(27(32)24-12-11-22-17-20(4)33-25(22)21(24)5)29(28(6,7)8)26(31)23-15-18(2)14-19(3)16-23/h11-12,14-16,20H,9-10,13,17H2,1-8H3
InChIKeyLMQLUCPCICWIKC-UHFFFAOYSA-N
XLogP7.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.76
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-N-methoxysulfanyl-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide
CID 24741711
(2R)-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carboxylic acid
CID 26600774
N'-tert-butyl-2,4-dimethyl-N'-(3-methylbenzoyl)-2,3-dihydro-1-benzofuran-5-carbohydrazide
CID 42600481
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-formyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 10320145
N-tert-butyl-N'-(4-chlorophenoxy)sulfanyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide
CID 24971173
N'-(3,5-dimethylbenzoyl)-N-(2,2-dimethylhexan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 67959209
(3R)-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methyl-3-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 59016625
2-[tert-butyl-(3,5-dimethylbenzoyl)amino]acetic acid
CID 79266405
N-butyl-3,5-dimethyl-N-propylbenzamide
CID 142843547
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-fluoro-4H-1,3-benzodioxine-6-carbohydrazide
CID 69298480
(2R)-2-amino-2-methyl-3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propanoic acid
CID 124930456
2-(2,7-dimethyl-2,3-dihydro-1-benzofuran-6-yl)ethanamine
CID 55254026

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-(butyldisulfanyl)-N'-(3,5-dimethylbenzoyl)-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide?
The IUPAC name of N'-tert-butyl-N-(butyldisulfanyl)-N'-(3,5-dimethylbenzoyl)-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide (CID 25155280) is N'-tert-butyl-N-(butyldisulfanyl)-N'-(3,5-dimethylbenzoyl)-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide.
What is the SMILES notation for N'-tert-butyl-N-(butyldisulfanyl)-N'-(3,5-dimethylbenzoyl)-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide?
The canonical SMILES for N'-tert-butyl-N-(butyldisulfanyl)-N'-(3,5-dimethylbenzoyl)-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide is CCCCSSN(C(=O)c1ccc2c(c1C)OC(C)C2)N(C(=O)c1cc(C)cc(C)c1)C(C)(C)C.
What is the InChIKey of N'-tert-butyl-N-(butyldisulfanyl)-N'-(3,5-dimethylbenzoyl)-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide?
The InChIKey is LMQLUCPCICWIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O3S2/c1-9-10-13-34-35-30(27(32)24-12-11-22-17-20(4)33-25(22)21(24)5)29(28(6,7)8)26(31)23-15-18(2)14-19(3)16-23/h11-12,14-16,20H,9-10,13,17H2,1-8H3.
What are the key properties of N'-tert-butyl-N-(butyldisulfanyl)-N'-(3,5-dimethylbenzoyl)-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide?
N'-tert-butyl-N-(butyldisulfanyl)-N'-(3,5-dimethylbenzoyl)-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide has a molecular weight of 514.76 g/mol, XLogP of 7.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-(butyldisulfanyl)-N'-(3,5-dimethylbenzoyl)-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide is sourced from PubChem (CID 25155280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).