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

C17H18N2OS — CID 103313700

IUPAC3-(2-amino-5-methylphenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1ccc(N)c(SC2CCc3ccccc3NC2=O)c1
InChIInChI=1S/C17H18N2OS/c1-11-6-8-13(18)16(10-11)21-15-9-7-12-4-2-3-5-14(12)19-17(15)20/h2-6,8,10,15H,7,9,18H2,1H3,(H,19,20)
InChIKeyIYKKAVPBBRUFSD-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.62
Rot. Bonds2

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

3-(2-amino-5-methylphenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103313700) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-(2-amino-5-methylphenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-(2-amino-5-methylphenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103313700
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name3-(2-amino-5-methylphenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1ccc(N)c(SC2CCc3ccccc3NC2=O)c1
InChIInChI=1S/C17H18N2OS/c1-11-6-8-13(18)16(10-11)21-15-9-7-12-4-2-3-5-14(12)19-17(15)20/h2-6,8,10,15H,7,9,18H2,1H3,(H,19,20)
InChIKeyIYKKAVPBBRUFSD-UHFFFAOYSA-N
XLogP3.62
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.62
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-(4-amino-2-bromophenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313711
(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
3-(2-amino-5-methylphenyl)sulfanylazepan-2-one
CID 79142557
(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
(2S)-2-amino-3-methyl-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]butanoic acid
CID 106443162
(3S)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29140891
(3S)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29135686
3-(2-fluoro-4-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313134
3-(2-amino-5-methylphenyl)sulfanyloxolan-2-one
CID 79142976

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-methylphenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-(2-amino-5-methylphenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103313700) is 3-(2-amino-5-methylphenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-(2-amino-5-methylphenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-(2-amino-5-methylphenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is Cc1ccc(N)c(SC2CCc3ccccc3NC2=O)c1.
What is the InChIKey of 3-(2-amino-5-methylphenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is IYKKAVPBBRUFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-11-6-8-13(18)16(10-11)21-15-9-7-12-4-2-3-5-14(12)19-17(15)20/h2-6,8,10,15H,7,9,18H2,1H3,(H,19,20).
What are the key properties of 3-(2-amino-5-methylphenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-(2-amino-5-methylphenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 298.41 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-methylphenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103313700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).