8-[bromo-(4-methoxythiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one

C16H16BrNO2S — CID 104526492

IUPAC8-[bromo-(4-methoxythiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCOc1csc(C(Br)c2ccc3c(c2)C(=O)NCCC3)c1
InChIInChI=1S/C16H16BrNO2S/c1-20-12-8-14(21-9-12)15(17)11-5-4-10-3-2-6-18-16(19)13(10)7-11/h4-5,7-9,15H,2-3,6H2,1H3,(H,18,19)
InChIKeyXEQJNDXGVOPJHD-UHFFFAOYSA-N
MW366.28 g/mol
LogP3.92
Rot. Bonds3

About 8-[bromo-(4-methoxythiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one

8-[bromo-(4-methoxythiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one (PubChem CID 104526492) has the molecular formula C16H16BrNO2S and a molecular weight of 366.28 g/mol. Its IUPAC name is 8-[bromo-(4-methoxythiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one.

Molecular Properties

Compound Name8-[bromo-(4-methoxythiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
PubChem CID104526492
Molecular FormulaC16H16BrNO2S
Molecular Weight366.28 g/mol
Exact Mass365.01
IUPAC Name8-[bromo-(4-methoxythiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCOc1csc(C(Br)c2ccc3c(c2)C(=O)NCCC3)c1
InChIInChI=1S/C16H16BrNO2S/c1-20-12-8-14(21-9-12)15(17)11-5-4-10-3-2-6-18-16(19)13(10)7-11/h4-5,7-9,15H,2-3,6H2,1H3,(H,18,19)
InChIKeyXEQJNDXGVOPJHD-UHFFFAOYSA-N
XLogP3.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-[bromo-(5-ethylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526501
8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526517
8-[amino-(3-methoxythiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525588
8-(1-bromo-2-methyl-2-methylsulfonylpropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526511
8-[bromo-(2-methylfuran-3-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526483
8-(1-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526384
8-[(5-bromothiophen-3-yl)-(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 107961313
8-[bromo-(5-ethylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526484
8-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 103557871
8-(1-bromo-4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526472
2-[bromo-(4-tert-butylphenyl)methyl]-4-methoxythiophene
CID 81125160
8-[chloro-(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526381

Frequently Asked Questions

What is the IUPAC name of 8-[bromo-(4-methoxythiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The IUPAC name of 8-[bromo-(4-methoxythiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one (CID 104526492) is 8-[bromo-(4-methoxythiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one.
What is the SMILES notation for 8-[bromo-(4-methoxythiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The canonical SMILES for 8-[bromo-(4-methoxythiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one is COc1csc(C(Br)c2ccc3c(c2)C(=O)NCCC3)c1.
What is the InChIKey of 8-[bromo-(4-methoxythiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The InChIKey is XEQJNDXGVOPJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2S/c1-20-12-8-14(21-9-12)15(17)11-5-4-10-3-2-6-18-16(19)13(10)7-11/h4-5,7-9,15H,2-3,6H2,1H3,(H,18,19).
What are the key properties of 8-[bromo-(4-methoxythiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
8-[bromo-(4-methoxythiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one has a molecular weight of 366.28 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[bromo-(4-methoxythiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one is sourced from PubChem (CID 104526492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).