3-(2-methoxyethenyl)-6H-benzo[c][1]benzothiepin-11-one

C17H14O2S — CID 70627907

IUPAC3-(2-methoxyethenyl)-6H-benzo[c][1]benzothiepin-11-one
SMILESCOC=Cc1ccc2c(c1)SCc1ccccc1C2=O
InChIInChI=1S/C17H14O2S/c1-19-9-8-12-6-7-15-16(10-12)20-11-13-4-2-3-5-14(13)17(15)18/h2-10H,11H2,1H3
InChIKeyGOIUZWLFMKHQKX-UHFFFAOYSA-N
MW282.36 g/mol
LogP4.14
Rot. Bonds2

About 3-(2-methoxyethenyl)-6H-benzo[c][1]benzothiepin-11-one

3-(2-methoxyethenyl)-6H-benzo[c][1]benzothiepin-11-one (PubChem CID 70627907) has the molecular formula C17H14O2S and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-(2-methoxyethenyl)-6H-benzo[c][1]benzothiepin-11-one.

Molecular Properties

Compound Name3-(2-methoxyethenyl)-6H-benzo[c][1]benzothiepin-11-one
PubChem CID70627907
Molecular FormulaC17H14O2S
Molecular Weight282.36 g/mol
Exact Mass282.07
IUPAC Name3-(2-methoxyethenyl)-6H-benzo[c][1]benzothiepin-11-one
SMILESCOC=Cc1ccc2c(c1)SCc1ccccc1C2=O
InChIInChI=1S/C17H14O2S/c1-19-9-8-12-6-7-15-16(10-12)20-11-13-4-2-3-5-14(13)17(15)18/h2-10H,11H2,1H3
InChIKeyGOIUZWLFMKHQKX-UHFFFAOYSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethenyl)-6H-benzo[c][1]benzothiepin-11-one?
The IUPAC name of 3-(2-methoxyethenyl)-6H-benzo[c][1]benzothiepin-11-one (CID 70627907) is 3-(2-methoxyethenyl)-6H-benzo[c][1]benzothiepin-11-one.
What is the SMILES notation for 3-(2-methoxyethenyl)-6H-benzo[c][1]benzothiepin-11-one?
The canonical SMILES for 3-(2-methoxyethenyl)-6H-benzo[c][1]benzothiepin-11-one is COC=Cc1ccc2c(c1)SCc1ccccc1C2=O.
What is the InChIKey of 3-(2-methoxyethenyl)-6H-benzo[c][1]benzothiepin-11-one?
The InChIKey is GOIUZWLFMKHQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2S/c1-19-9-8-12-6-7-15-16(10-12)20-11-13-4-2-3-5-14(13)17(15)18/h2-10H,11H2,1H3.
What are the key properties of 3-(2-methoxyethenyl)-6H-benzo[c][1]benzothiepin-11-one?
3-(2-methoxyethenyl)-6H-benzo[c][1]benzothiepin-11-one has a molecular weight of 282.36 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethenyl)-6H-benzo[c][1]benzothiepin-11-one is sourced from PubChem (CID 70627907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).