1-(3-methylsulfanylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one

C14H17NO2S — CID 114336610

IUPAC1-(3-methylsulfanylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one
SMILESCSCCC(=O)N1CCCC(=O)c2ccccc21
InChIInChI=1S/C14H17NO2S/c1-18-10-8-14(17)15-9-4-7-13(16)11-5-2-3-6-12(11)15/h2-3,5-6H,4,7-10H2,1H3
InChIKeyDPGVVFHZEDTHBN-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.75
Rot. Bonds3

About 1-(3-methylsulfanylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one

1-(3-methylsulfanylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one (PubChem CID 114336610) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 1-(3-methylsulfanylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one.

Molecular Properties

Compound Name1-(3-methylsulfanylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one
PubChem CID114336610
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name1-(3-methylsulfanylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one
SMILESCSCCC(=O)N1CCCC(=O)c2ccccc21
InChIInChI=1S/C14H17NO2S/c1-18-10-8-14(17)15-9-4-7-13(16)11-5-2-3-6-12(11)15/h2-3,5-6H,4,7-10H2,1H3
InChIKeyDPGVVFHZEDTHBN-UHFFFAOYSA-N
XLogP2.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-methylsulfanylpropan-1-one
CID 114337056
1-(2-cyclopentylacetyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336606
1-propanoyl-2,3-dihydroquinolin-4-one
CID 14501442
1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]sulfanylpropan-1-one
CID 3609864
1-tetradecanoyl-2,3-dihydroquinolin-4-one
CID 57163991
1-(2-methylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336498
N-tert-butyl-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carboxamide
CID 114336650
1-(1-methylcyclohexanecarbonyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 106827391
1-(3-methylpiperidine-1-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336661
1-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336551
1-[3-(2-fluorophenyl)propanoyl]-2,3-dihydroquinolin-4-one
CID 110612527
1-(5-methylthiophene-2-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336602

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one?
The IUPAC name of 1-(3-methylsulfanylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one (CID 114336610) is 1-(3-methylsulfanylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one.
What is the SMILES notation for 1-(3-methylsulfanylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one?
The canonical SMILES for 1-(3-methylsulfanylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one is CSCCC(=O)N1CCCC(=O)c2ccccc21.
What is the InChIKey of 1-(3-methylsulfanylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one?
The InChIKey is DPGVVFHZEDTHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-18-10-8-14(17)15-9-4-7-13(16)11-5-2-3-6-12(11)15/h2-3,5-6H,4,7-10H2,1H3.
What are the key properties of 1-(3-methylsulfanylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one?
1-(3-methylsulfanylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one has a molecular weight of 263.36 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one is sourced from PubChem (CID 114336610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).