ethyl 1,2,3,9-tetrahydrocyclopenta[b][1,4]benzothiazine-1-carboxylate

C14H15NO2S — CID 134986993

IUPACethyl 1,2,3,9-tetrahydrocyclopenta[b][1,4]benzothiazine-1-carboxylate
SMILESCCOC(=O)C1CCC2=C1Nc1ccccc1S2
InChIInChI=1S/C14H15NO2S/c1-2-17-14(16)9-7-8-12-13(9)15-10-5-3-4-6-11(10)18-12/h3-6,9,15H,2,7-8H2,1H3
InChIKeyXIQLKYWNXMEPAQ-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.39
Rot. Bonds2

About ethyl 1,2,3,9-tetrahydrocyclopenta[b][1,4]benzothiazine-1-carboxylate

ethyl 1,2,3,9-tetrahydrocyclopenta[b][1,4]benzothiazine-1-carboxylate (PubChem CID 134986993) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is ethyl 1,2,3,9-tetrahydrocyclopenta[b][1,4]benzothiazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,3,9-tetrahydrocyclopenta[b][1,4]benzothiazine-1-carboxylate
PubChem CID134986993
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Nameethyl 1,2,3,9-tetrahydrocyclopenta[b][1,4]benzothiazine-1-carboxylate
SMILESCCOC(=O)C1CCC2=C1Nc1ccccc1S2
InChIInChI=1S/C14H15NO2S/c1-2-17-14(16)9-7-8-12-13(9)15-10-5-3-4-6-11(10)18-12/h3-6,9,15H,2,7-8H2,1H3
InChIKeyXIQLKYWNXMEPAQ-UHFFFAOYSA-N
XLogP3.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 1,2,3,9-tetrahydrocyclopenta[b][1,4]benzothiazine-1-carboxylate 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

ethyl (3S)-2,3-dihydro-1H-indole-3-carboxylate;hydrochloride
CID 172907953
ethyl 2-hydroxy-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 69004783
ethyl 2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate
CID 25272250
ethyl 1-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidine-4-carboxylate
CID 51162080
ethyl 4-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-2-carboxylate
CID 73057868
ethyl 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
CID 78385752
methoxyethane;3-methyl-4H-1,4-benzothiazine-2-carboxylic acid
CID 20980123
ethyl N-(10H-phenothiazin-3-yl)carbamate
CID 15556094
ethyl 8-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate
CID 142193926
ethylcarbamic acid;10H-phenothiazine
CID 57349508
CID 159251036
CID 159251036
ethyl (1S)-2-methylidenecyclobutane-1-carboxylate
CID 66915598

Frequently Asked Questions

What is the IUPAC name of ethyl 1,2,3,9-tetrahydrocyclopenta[b][1,4]benzothiazine-1-carboxylate?
The IUPAC name of ethyl 1,2,3,9-tetrahydrocyclopenta[b][1,4]benzothiazine-1-carboxylate (CID 134986993) is ethyl 1,2,3,9-tetrahydrocyclopenta[b][1,4]benzothiazine-1-carboxylate.
What is the SMILES notation for ethyl 1,2,3,9-tetrahydrocyclopenta[b][1,4]benzothiazine-1-carboxylate?
The canonical SMILES for ethyl 1,2,3,9-tetrahydrocyclopenta[b][1,4]benzothiazine-1-carboxylate is CCOC(=O)C1CCC2=C1Nc1ccccc1S2.
What is the InChIKey of ethyl 1,2,3,9-tetrahydrocyclopenta[b][1,4]benzothiazine-1-carboxylate?
The InChIKey is XIQLKYWNXMEPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-2-17-14(16)9-7-8-12-13(9)15-10-5-3-4-6-11(10)18-12/h3-6,9,15H,2,7-8H2,1H3.
What are the key properties of ethyl 1,2,3,9-tetrahydrocyclopenta[b][1,4]benzothiazine-1-carboxylate?
ethyl 1,2,3,9-tetrahydrocyclopenta[b][1,4]benzothiazine-1-carboxylate has a molecular weight of 261.35 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,3,9-tetrahydrocyclopenta[b][1,4]benzothiazine-1-carboxylate is sourced from PubChem (CID 134986993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).