ethyl 2-(3-ethylsulfanyl-11-methyl-6H-benzo[b][1]benzazepin-5-ylidene)acetate

C21H23NO2S — CID 86732855

IUPACethyl 2-(3-ethylsulfanyl-11-methyl-6H-benzo[b][1]benzazepin-5-ylidene)acetate
SMILESCCOC(=O)C=C1Cc2ccccc2N(C)c2ccc(SCC)cc21
InChIInChI=1S/C21H23NO2S/c1-4-24-21(23)13-16-12-15-8-6-7-9-19(15)22(3)20-11-10-17(25-5-2)14-18(16)20/h6-11,13-14H,4-5,12H2,1-3H3
InChIKeyHFOGGOSFSRBYJS-UHFFFAOYSA-N
MW353.49 g/mol
LogP5.07
Rot. Bonds4

About ethyl 2-(3-ethylsulfanyl-11-methyl-6H-benzo[b][1]benzazepin-5-ylidene)acetate

ethyl 2-(3-ethylsulfanyl-11-methyl-6H-benzo[b][1]benzazepin-5-ylidene)acetate (PubChem CID 86732855) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is ethyl 2-(3-ethylsulfanyl-11-methyl-6H-benzo[b][1]benzazepin-5-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(3-ethylsulfanyl-11-methyl-6H-benzo[b][1]benzazepin-5-ylidene)acetate
PubChem CID86732855
Molecular FormulaC21H23NO2S
Molecular Weight353.49 g/mol
Exact Mass353.14
IUPAC Nameethyl 2-(3-ethylsulfanyl-11-methyl-6H-benzo[b][1]benzazepin-5-ylidene)acetate
SMILESCCOC(=O)C=C1Cc2ccccc2N(C)c2ccc(SCC)cc21
InChIInChI=1S/C21H23NO2S/c1-4-24-21(23)13-16-12-15-8-6-7-9-19(15)22(3)20-11-10-17(25-5-2)14-18(16)20/h6-11,13-14H,4-5,12H2,1-3H3
InChIKeyHFOGGOSFSRBYJS-UHFFFAOYSA-N
XLogP5.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.49
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-ethylsulfanyl-11-methyl-6H-benzo[b][1]benzazepin-5-ylidene)acetate?
The IUPAC name of ethyl 2-(3-ethylsulfanyl-11-methyl-6H-benzo[b][1]benzazepin-5-ylidene)acetate (CID 86732855) is ethyl 2-(3-ethylsulfanyl-11-methyl-6H-benzo[b][1]benzazepin-5-ylidene)acetate.
What is the SMILES notation for ethyl 2-(3-ethylsulfanyl-11-methyl-6H-benzo[b][1]benzazepin-5-ylidene)acetate?
The canonical SMILES for ethyl 2-(3-ethylsulfanyl-11-methyl-6H-benzo[b][1]benzazepin-5-ylidene)acetate is CCOC(=O)C=C1Cc2ccccc2N(C)c2ccc(SCC)cc21.
What is the InChIKey of ethyl 2-(3-ethylsulfanyl-11-methyl-6H-benzo[b][1]benzazepin-5-ylidene)acetate?
The InChIKey is HFOGGOSFSRBYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S/c1-4-24-21(23)13-16-12-15-8-6-7-9-19(15)22(3)20-11-10-17(25-5-2)14-18(16)20/h6-11,13-14H,4-5,12H2,1-3H3.
What are the key properties of ethyl 2-(3-ethylsulfanyl-11-methyl-6H-benzo[b][1]benzazepin-5-ylidene)acetate?
ethyl 2-(3-ethylsulfanyl-11-methyl-6H-benzo[b][1]benzazepin-5-ylidene)acetate has a molecular weight of 353.49 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-ethylsulfanyl-11-methyl-6H-benzo[b][1]benzazepin-5-ylidene)acetate is sourced from PubChem (CID 86732855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).