2-[2-(dimethylamino)ethoxy]-6H-benzo[c][1]benzothiepin-11-one

C18H19NO2S — CID 1201730

IUPAC2-[2-(dimethylamino)ethoxy]-6H-benzo[c][1]benzothiepin-11-one
SMILESCN(C)CCOc1ccc2c(c1)C(=O)c1ccccc1CS2
InChIInChI=1S/C18H19NO2S/c1-19(2)9-10-21-14-7-8-17-16(11-14)18(20)15-6-4-3-5-13(15)12-22-17/h3-8,11H,9-10,12H2,1-2H3
InChIKeyNOHCYFFEFOHXMG-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.46
Rot. Bonds4

About 2-[2-(dimethylamino)ethoxy]-6H-benzo[c][1]benzothiepin-11-one

2-[2-(dimethylamino)ethoxy]-6H-benzo[c][1]benzothiepin-11-one (PubChem CID 1201730) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethoxy]-6H-benzo[c][1]benzothiepin-11-one.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethoxy]-6H-benzo[c][1]benzothiepin-11-one
PubChem CID1201730
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name2-[2-(dimethylamino)ethoxy]-6H-benzo[c][1]benzothiepin-11-one
SMILESCN(C)CCOc1ccc2c(c1)C(=O)c1ccccc1CS2
InChIInChI=1S/C18H19NO2S/c1-19(2)9-10-21-14-7-8-17-16(11-14)18(20)15-6-4-3-5-13(15)12-22-17/h3-8,11H,9-10,12H2,1-2H3
InChIKeyNOHCYFFEFOHXMG-UHFFFAOYSA-N
XLogP3.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethoxy]-6H-benzo[c][1]benzothiepin-11-one?
The IUPAC name of 2-[2-(dimethylamino)ethoxy]-6H-benzo[c][1]benzothiepin-11-one (CID 1201730) is 2-[2-(dimethylamino)ethoxy]-6H-benzo[c][1]benzothiepin-11-one.
What is the SMILES notation for 2-[2-(dimethylamino)ethoxy]-6H-benzo[c][1]benzothiepin-11-one?
The canonical SMILES for 2-[2-(dimethylamino)ethoxy]-6H-benzo[c][1]benzothiepin-11-one is CN(C)CCOc1ccc2c(c1)C(=O)c1ccccc1CS2.
What is the InChIKey of 2-[2-(dimethylamino)ethoxy]-6H-benzo[c][1]benzothiepin-11-one?
The InChIKey is NOHCYFFEFOHXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-19(2)9-10-21-14-7-8-17-16(11-14)18(20)15-6-4-3-5-13(15)12-22-17/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of 2-[2-(dimethylamino)ethoxy]-6H-benzo[c][1]benzothiepin-11-one?
2-[2-(dimethylamino)ethoxy]-6H-benzo[c][1]benzothiepin-11-one has a molecular weight of 313.42 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethoxy]-6H-benzo[c][1]benzothiepin-11-one is sourced from PubChem (CID 1201730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).