ethyl N-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate

C17H17NO2S — CID 827219

IUPACethyl N-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate
SMILESCCOC(=O)N[C@H]1c2ccccc2CSc2ccccc21
InChIInChI=1S/C17H17NO2S/c1-2-20-17(19)18-16-13-8-4-3-7-12(13)11-21-15-10-6-5-9-14(15)16/h3-10,16H,2,11H2,1H3,(H,18,19)/t16-/m0/s1
InChIKeyVDAQMYWNQHPPPY-INIZCTEOSA-N
MW299.40 g/mol
LogP4.13
Rot. Bonds2

About ethyl N-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate

ethyl N-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate (PubChem CID 827219) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is ethyl N-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate
PubChem CID827219
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Nameethyl N-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate
SMILESCCOC(=O)N[C@H]1c2ccccc2CSc2ccccc21
InChIInChI=1S/C17H17NO2S/c1-2-20-17(19)18-16-13-8-4-3-7-12(13)11-21-15-10-6-5-9-14(15)16/h3-10,16H,2,11H2,1H3,(H,18,19)/t16-/m0/s1
InChIKeyVDAQMYWNQHPPPY-INIZCTEOSA-N
XLogP4.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl N-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate?
The IUPAC name of ethyl N-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate (CID 827219) is ethyl N-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate.
What is the SMILES notation for ethyl N-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate?
The canonical SMILES for ethyl N-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate is CCOC(=O)N[C@H]1c2ccccc2CSc2ccccc21.
What is the InChIKey of ethyl N-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate?
The InChIKey is VDAQMYWNQHPPPY-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-2-20-17(19)18-16-13-8-4-3-7-12(13)11-21-15-10-6-5-9-14(15)16/h3-10,16H,2,11H2,1H3,(H,18,19)/t16-/m0/s1.
What are the key properties of ethyl N-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate?
ethyl N-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate has a molecular weight of 299.40 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate is sourced from PubChem (CID 827219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).