tert-butyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C24H41NO3SSi — CID 58073960

IUPACtert-butyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCc1ccc2c(c1SCCO[Si](C)(C)C(C)(C)C)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C24H41NO3SSi/c1-18-10-11-19-12-14-25(22(26)28-23(2,3)4)15-13-20(19)21(18)29-17-16-27-30(8,9)24(5,6)7/h10-11H,12-17H2,1-9H3
InChIKeyXYHYJVYJNWVAEI-UHFFFAOYSA-N
MW451.75 g/mol
LogP6.44
Rot. Bonds5

About tert-butyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 58073960) has the molecular formula C24H41NO3SSi and a molecular weight of 451.75 g/mol. Its IUPAC name is tert-butyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID58073960
Molecular FormulaC24H41NO3SSi
Molecular Weight451.75 g/mol
Exact Mass451.26
IUPAC Nametert-butyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCc1ccc2c(c1SCCO[Si](C)(C)C(C)(C)C)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C24H41NO3SSi/c1-18-10-11-19-12-14-25(22(26)28-23(2,3)4)15-13-20(19)21(18)29-17-16-27-30(8,9)24(5,6)7/h10-11H,12-17H2,1-9H3
InChIKeyXYHYJVYJNWVAEI-UHFFFAOYSA-N
XLogP6.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.75
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[7-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]methylsulfanium
CID 143422605
tert-butyl 7-chloro-6-(sulfanylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 59822276
tert-butyl 7-chloro-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 86629659
tert-butyl 7-cyano-6-[(4-fluorophenyl)methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66707065
tert-butyl 6-(dimethylcarbamoylsulfanyl)-7-isocyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58074031
tert-butyl 7-chloro-6-[[4-(pyridine-3-carbonyl)phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66707138
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 7-chloro-6-[[4-[3-(dimethylamino)prop-2-enoyl]phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66706905
2-fluoro-4-[[[7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]benzoic acid
CID 163607651
tert-butyl 7-chloro-6-[[5-[2-(4-fluorophenyl)ethenyl]-2-pyridinyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66706950
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18173273
tert-butyl 7-chloro-6-(1-pyridazin-3-ylethylsulfanyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66706728

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 58073960) is tert-butyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is Cc1ccc2c(c1SCCO[Si](C)(C)C(C)(C)C)CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is XYHYJVYJNWVAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO3SSi/c1-18-10-11-19-12-14-25(22(26)28-23(2,3)4)15-13-20(19)21(18)29-17-16-27-30(8,9)24(5,6)7/h10-11H,12-17H2,1-9H3.
What are the key properties of tert-butyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 451.75 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 58073960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).