ethyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate

C17H17NO2S — CID 11066499

IUPACethyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate
SMILESCCOC(=O)CC1Sc2ccccc2Nc2ccccc21
InChIInChI=1S/C17H17NO2S/c1-2-20-17(19)11-16-12-7-3-4-8-13(12)18-14-9-5-6-10-15(14)21-16/h3-10,16,18H,2,11H2,1H3
InChIKeyCNBQDLPDEVAMNH-UHFFFAOYSA-N
MW299.40 g/mol
LogP4.53
Rot. Bonds3

About ethyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate

ethyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate (PubChem CID 11066499) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is ethyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate
PubChem CID11066499
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Nameethyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate
SMILESCCOC(=O)CC1Sc2ccccc2Nc2ccccc21
InChIInChI=1S/C17H17NO2S/c1-2-20-17(19)11-16-12-7-3-4-8-13(12)18-14-9-5-6-10-15(14)21-16/h3-10,16,18H,2,11H2,1H3
InChIKeyCNBQDLPDEVAMNH-UHFFFAOYSA-N
XLogP4.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate with MolForge

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

Launch Full Analysis

Related Compounds

[2-(dimethylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607305
butyl 2-(2-sulfanylidene-1,4-dihydro-3,1-benzothiazin-4-yl)acetate
CID 102236474
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
2-(3-methylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 42966957
ethyl 2-(2-oxo-3,4-dihydro-1H-quinazolin-4-yl)acetate
CID 53474520
ethyl 2-(7-methyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 10333090
ethyl 2-hydroxy-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 69004783
(3-methylphenyl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276927
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 26201665
[2-(4-butylphenyl)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276838
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276733
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2621893

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate?
The IUPAC name of ethyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate (CID 11066499) is ethyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate.
What is the SMILES notation for ethyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate?
The canonical SMILES for ethyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate is CCOC(=O)CC1Sc2ccccc2Nc2ccccc21.
What is the InChIKey of ethyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate?
The InChIKey is CNBQDLPDEVAMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-2-20-17(19)11-16-12-7-3-4-8-13(12)18-14-9-5-6-10-15(14)21-16/h3-10,16,18H,2,11H2,1H3.
What are the key properties of ethyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate?
ethyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate has a molecular weight of 299.40 g/mol, XLogP of 4.53, 3 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][1,5]benzothiazepin-6-yl)acetate is sourced from PubChem (CID 11066499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).