(4-bromo-2-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone

C17H16BrNOS — CID 107031391

IUPAC(4-bromo-2-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESO=C(c1ccc(Br)cc1S)N1CCCCc2ccccc21
InChIInChI=1S/C17H16BrNOS/c18-13-8-9-14(16(21)11-13)17(20)19-10-4-3-6-12-5-1-2-7-15(12)19/h1-2,5,7-9,11,21H,3-4,6,10H2
InChIKeyBIOOTRDZADDBOG-UHFFFAOYSA-N
MW362.29 g/mol
LogP4.72
Rot. Bonds1

About (4-bromo-2-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone

(4-bromo-2-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (PubChem CID 107031391) has the molecular formula C17H16BrNOS and a molecular weight of 362.29 g/mol. Its IUPAC name is (4-bromo-2-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-2-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
PubChem CID107031391
Molecular FormulaC17H16BrNOS
Molecular Weight362.29 g/mol
Exact Mass361.01
IUPAC Name(4-bromo-2-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESO=C(c1ccc(Br)cc1S)N1CCCCc2ccccc21
InChIInChI=1S/C17H16BrNOS/c18-13-8-9-14(16(21)11-13)17(20)19-10-4-3-6-12-5-1-2-7-15(12)19/h1-2,5,7-9,11,21H,3-4,6,10H2
InChIKeyBIOOTRDZADDBOG-UHFFFAOYSA-N
XLogP4.72
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-sulfanylphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 107021560
(5-bromo-2-methylphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 65307202
(4-bromo-2-sulfanylphenyl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
CID 107030064
(2-fluoro-5-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 107031389
[5-bromo-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 25181238
(5-bromo-2-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 62998701
(4-sulfanylthiophen-2-yl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 107031393
(2,5-dihydroxyphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 107723234
(4-bromo-1-ethylpyrrol-2-yl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 62490914
(2,4-difluorophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 736346
2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 90953923
8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 91252652

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The IUPAC name of (4-bromo-2-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (CID 107031391) is (4-bromo-2-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.
What is the SMILES notation for (4-bromo-2-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The canonical SMILES for (4-bromo-2-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is O=C(c1ccc(Br)cc1S)N1CCCCc2ccccc21.
What is the InChIKey of (4-bromo-2-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The InChIKey is BIOOTRDZADDBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNOS/c18-13-8-9-14(16(21)11-13)17(20)19-10-4-3-6-12-5-1-2-7-15(12)19/h1-2,5,7-9,11,21H,3-4,6,10H2.
What are the key properties of (4-bromo-2-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
(4-bromo-2-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone has a molecular weight of 362.29 g/mol, XLogP of 4.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is sourced from PubChem (CID 107031391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).