8-amino-7-methoxy-3-sulfanyl-2,5-dihydro-1H-3-benzazepin-4-one

C11H14N2O2S — CID 143662042

IUPAC8-amino-7-methoxy-3-sulfanyl-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCOc1cc2c(cc1N)CCN(S)C(=O)C2
InChIInChI=1S/C11H14N2O2S/c1-15-10-5-8-6-11(14)13(16)3-2-7(8)4-9(10)12/h4-5,16H,2-3,6,12H2,1H3
InChIKeyCPPPBSNMBNWZSG-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.05
Rot. Bonds1

About 8-amino-7-methoxy-3-sulfanyl-2,5-dihydro-1H-3-benzazepin-4-one

8-amino-7-methoxy-3-sulfanyl-2,5-dihydro-1H-3-benzazepin-4-one (PubChem CID 143662042) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 8-amino-7-methoxy-3-sulfanyl-2,5-dihydro-1H-3-benzazepin-4-one.

Molecular Properties

Compound Name8-amino-7-methoxy-3-sulfanyl-2,5-dihydro-1H-3-benzazepin-4-one
PubChem CID143662042
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name8-amino-7-methoxy-3-sulfanyl-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCOc1cc2c(cc1N)CCN(S)C(=O)C2
InChIInChI=1S/C11H14N2O2S/c1-15-10-5-8-6-11(14)13(16)3-2-7(8)4-9(10)12/h4-5,16H,2-3,6,12H2,1H3
InChIKeyCPPPBSNMBNWZSG-UHFFFAOYSA-N
XLogP1.05
TPSA55.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 59441854
3-methoxy-5,6,7,8-tetrahydronaphthalen-2-amine;hydrobromide
CID 170999674
7-methoxy-3,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one
CID 22400696
1-(6-amino-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 129048506
1,1-dideuterio-6-methoxy-3,4-dihydro-2H-isoquinolin-7-amine
CID 163217090
2-(6-amino-5-methoxy-2,3-dihydroindol-1-yl)acetaldehyde
CID 87513526
6,7-dimethoxy-2-methyl-1,4-dihydroisoquinolin-3-one
CID 13029673
2-methyl-6-(trideuteriomethoxy)-3,4-dihydro-1H-isoquinolin-7-amine
CID 168846425
6-methoxy-1,1,2-trimethyl-3,4-dihydroisoquinolin-7-amine
CID 142365913
7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
CID 23462892
2-methoxy-7-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-amine
CID 134579876
7,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one
CID 11401769

Frequently Asked Questions

What is the IUPAC name of 8-amino-7-methoxy-3-sulfanyl-2,5-dihydro-1H-3-benzazepin-4-one?
The IUPAC name of 8-amino-7-methoxy-3-sulfanyl-2,5-dihydro-1H-3-benzazepin-4-one (CID 143662042) is 8-amino-7-methoxy-3-sulfanyl-2,5-dihydro-1H-3-benzazepin-4-one.
What is the SMILES notation for 8-amino-7-methoxy-3-sulfanyl-2,5-dihydro-1H-3-benzazepin-4-one?
The canonical SMILES for 8-amino-7-methoxy-3-sulfanyl-2,5-dihydro-1H-3-benzazepin-4-one is COc1cc2c(cc1N)CCN(S)C(=O)C2.
What is the InChIKey of 8-amino-7-methoxy-3-sulfanyl-2,5-dihydro-1H-3-benzazepin-4-one?
The InChIKey is CPPPBSNMBNWZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-15-10-5-8-6-11(14)13(16)3-2-7(8)4-9(10)12/h4-5,16H,2-3,6,12H2,1H3.
What are the key properties of 8-amino-7-methoxy-3-sulfanyl-2,5-dihydro-1H-3-benzazepin-4-one?
8-amino-7-methoxy-3-sulfanyl-2,5-dihydro-1H-3-benzazepin-4-one has a molecular weight of 238.31 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-7-methoxy-3-sulfanyl-2,5-dihydro-1H-3-benzazepin-4-one is sourced from PubChem (CID 143662042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).