3-(4-amino-2-bromophenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

C16H15BrN2OS — CID 103313711

IUPAC3-(4-amino-2-bromophenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESNc1ccc(SC2CCc3ccccc3NC2=O)c(Br)c1
InChIInChI=1S/C16H15BrN2OS/c17-12-9-11(18)6-8-14(12)21-15-7-5-10-3-1-2-4-13(10)19-16(15)20/h1-4,6,8-9,15H,5,7,18H2,(H,19,20)
InChIKeyONDBILQJJJSPDO-UHFFFAOYSA-N
MW363.28 g/mol
LogP4.08
Rot. Bonds2

About 3-(4-amino-2-bromophenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-(4-amino-2-bromophenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103313711) has the molecular formula C16H15BrN2OS and a molecular weight of 363.28 g/mol. Its IUPAC name is 3-(4-amino-2-bromophenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-(4-amino-2-bromophenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103313711
Molecular FormulaC16H15BrN2OS
Molecular Weight363.28 g/mol
Exact Mass362.01
IUPAC Name3-(4-amino-2-bromophenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESNc1ccc(SC2CCc3ccccc3NC2=O)c(Br)c1
InChIInChI=1S/C16H15BrN2OS/c17-12-9-11(18)6-8-14(12)21-15-7-5-10-3-1-2-4-13(10)19-16(15)20/h1-4,6,8-9,15H,5,7,18H2,(H,19,20)
InChIKeyONDBILQJJJSPDO-UHFFFAOYSA-N
XLogP4.08
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-5-methylphenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313700
(3S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124623256
2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]benzoic acid
CID 29133106
(3R)-3-naphthalen-2-ylsulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39348875
(3R)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39336777
(3R)-3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 135902324
(3R)-3-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29137109
(3R)-3-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29134592
(3R)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29137283
3-(1H-benzimidazol-2-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42652894
(3S)-3-(4-bromophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 129404868
3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42651827

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-bromophenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-(4-amino-2-bromophenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103313711) is 3-(4-amino-2-bromophenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-(4-amino-2-bromophenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-(4-amino-2-bromophenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is Nc1ccc(SC2CCc3ccccc3NC2=O)c(Br)c1.
What is the InChIKey of 3-(4-amino-2-bromophenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is ONDBILQJJJSPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2OS/c17-12-9-11(18)6-8-14(12)21-15-7-5-10-3-1-2-4-13(10)19-16(15)20/h1-4,6,8-9,15H,5,7,18H2,(H,19,20).
What are the key properties of 3-(4-amino-2-bromophenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-(4-amino-2-bromophenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 363.28 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-bromophenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103313711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).