tert-butyl 7-chloro-6-(sulfanylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C16H22ClNO2S — CID 59822276

IUPACtert-butyl 7-chloro-6-(sulfanylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(Cl)c(CS)c2CC1
InChIInChI=1S/C16H22ClNO2S/c1-16(2,3)20-15(19)18-8-6-11-4-5-14(17)13(10-21)12(11)7-9-18/h4-5,21H,6-10H2,1-3H3
InChIKeyMJDSGEIEIKPCHN-UHFFFAOYSA-N
MW327.88 g/mol
LogP4.11
Rot. Bonds1

About tert-butyl 7-chloro-6-(sulfanylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 7-chloro-6-(sulfanylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 59822276) has the molecular formula C16H22ClNO2S and a molecular weight of 327.88 g/mol. Its IUPAC name is tert-butyl 7-chloro-6-(sulfanylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-chloro-6-(sulfanylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID59822276
Molecular FormulaC16H22ClNO2S
Molecular Weight327.88 g/mol
Exact Mass327.11
IUPAC Nametert-butyl 7-chloro-6-(sulfanylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(Cl)c(CS)c2CC1
InChIInChI=1S/C16H22ClNO2S/c1-16(2,3)20-15(19)18-8-6-11-4-5-14(17)13(10-21)12(11)7-9-18/h4-5,21H,6-10H2,1-3H3
InChIKeyMJDSGEIEIKPCHN-UHFFFAOYSA-N
XLogP4.11
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.88
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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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-[[4-(cycloheptylcarbamoyl)anilino]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 67337338
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 7-chloro-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 86629659
tert-butyl 7-chloro-6-[2-(1H-pyridazin-2-yl)ethynyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66706661
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18173273
tert-butyl 7-chloro-6-[[4-[3-(dimethylamino)prop-2-enoyl]phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66706905
tert-butyl 7-chloro-6-(1-pyridazin-3-ylethylsulfanyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66706728
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
tert-butyl 7-chloro-6-[[4-(pyridine-3-carbonyl)phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66707138
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-(2-hydroxyethylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18943683

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-6-(sulfanylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 7-chloro-6-(sulfanylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 59822276) is tert-butyl 7-chloro-6-(sulfanylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-chloro-6-(sulfanylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 7-chloro-6-(sulfanylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(Cl)c(CS)c2CC1.
What is the InChIKey of tert-butyl 7-chloro-6-(sulfanylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is MJDSGEIEIKPCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2S/c1-16(2,3)20-15(19)18-8-6-11-4-5-14(17)13(10-21)12(11)7-9-18/h4-5,21H,6-10H2,1-3H3.
What are the key properties of tert-butyl 7-chloro-6-(sulfanylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 7-chloro-6-(sulfanylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 327.88 g/mol, XLogP of 4.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chloro-6-(sulfanylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 59822276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).