ethyl 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate;hydrochloride

C18H20ClNO2S — CID 3088241

IUPACethyl 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate;hydrochloride
SMILESCCOC(=O)CNC1c2ccccc2CSc2ccccc21.Cl
InChIInChI=1S/C18H19NO2S.ClH/c1-2-21-17(20)11-19-18-14-8-4-3-7-13(14)12-22-16-10-6-5-9-15(16)18;/h3-10,18-19H,2,11-12H2,1H3;1H
InChIKeyPSAWGQATHZKSPQ-UHFFFAOYSA-N
MW349.88 g/mol
LogP3.96
Rot. Bonds4

About ethyl 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate;hydrochloride

ethyl 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate;hydrochloride (PubChem CID 3088241) has the molecular formula C18H20ClNO2S and a molecular weight of 349.88 g/mol. Its IUPAC name is ethyl 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate;hydrochloride
PubChem CID3088241
Molecular FormulaC18H20ClNO2S
Molecular Weight349.88 g/mol
Exact Mass349.09
IUPAC Nameethyl 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate;hydrochloride
SMILESCCOC(=O)CNC1c2ccccc2CSc2ccccc21.Cl
InChIInChI=1S/C18H19NO2S.ClH/c1-2-21-17(20)11-19-18-14-8-4-3-7-13(14)12-22-16-10-6-5-9-15(16)18;/h3-10,18-19H,2,11-12H2,1H3;1H
InChIKeyPSAWGQATHZKSPQ-UHFFFAOYSA-N
XLogP3.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.88
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate;hydrochloride?
The IUPAC name of ethyl 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate;hydrochloride (CID 3088241) is ethyl 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate;hydrochloride.
What is the SMILES notation for ethyl 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate;hydrochloride?
The canonical SMILES for ethyl 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate;hydrochloride is CCOC(=O)CNC1c2ccccc2CSc2ccccc21.Cl.
What is the InChIKey of ethyl 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate;hydrochloride?
The InChIKey is PSAWGQATHZKSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S.ClH/c1-2-21-17(20)11-19-18-14-8-4-3-7-13(14)12-22-16-10-6-5-9-15(16)18;/h3-10,18-19H,2,11-12H2,1H3;1H.
What are the key properties of ethyl 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate;hydrochloride?
ethyl 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate;hydrochloride has a molecular weight of 349.88 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate;hydrochloride is sourced from PubChem (CID 3088241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).