methyl 3-(4-bromo-5-ethylthiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate

C11H11BrN2O4S2 — CID 135316964

IUPACmethyl 3-(4-bromo-5-ethylthiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate
SMILESCCc1sc(C2=CC(C(=O)OC)=NS(=O)(=O)N2)cc1Br
InChIInChI=1S/C11H11BrN2O4S2/c1-3-9-6(12)4-10(19-9)7-5-8(11(15)18-2)14-20(16,17)13-7/h4-5,13H,3H2,1-2H3
InChIKeyGSESICIBVLFJMN-UHFFFAOYSA-N
MW379.26 g/mol
LogP1.88
Rot. Bonds3

About methyl 3-(4-bromo-5-ethylthiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate

methyl 3-(4-bromo-5-ethylthiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate (PubChem CID 135316964) has the molecular formula C11H11BrN2O4S2 and a molecular weight of 379.26 g/mol. Its IUPAC name is methyl 3-(4-bromo-5-ethylthiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-bromo-5-ethylthiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate
PubChem CID135316964
Molecular FormulaC11H11BrN2O4S2
Molecular Weight379.26 g/mol
Exact Mass377.93
IUPAC Namemethyl 3-(4-bromo-5-ethylthiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate
SMILESCCc1sc(C2=CC(C(=O)OC)=NS(=O)(=O)N2)cc1Br
InChIInChI=1S/C11H11BrN2O4S2/c1-3-9-6(12)4-10(19-9)7-5-8(11(15)18-2)14-20(16,17)13-7/h4-5,13H,3H2,1-2H3
InChIKeyGSESICIBVLFJMN-UHFFFAOYSA-N
XLogP1.88
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-(4-bromo-5-ethylthiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate 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 methyl 3-(4-bromo-5-ethylthiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate?
The IUPAC name of methyl 3-(4-bromo-5-ethylthiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate (CID 135316964) is methyl 3-(4-bromo-5-ethylthiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate.
What is the SMILES notation for methyl 3-(4-bromo-5-ethylthiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate?
The canonical SMILES for methyl 3-(4-bromo-5-ethylthiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate is CCc1sc(C2=CC(C(=O)OC)=NS(=O)(=O)N2)cc1Br.
What is the InChIKey of methyl 3-(4-bromo-5-ethylthiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate?
The InChIKey is GSESICIBVLFJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O4S2/c1-3-9-6(12)4-10(19-9)7-5-8(11(15)18-2)14-20(16,17)13-7/h4-5,13H,3H2,1-2H3.
What are the key properties of methyl 3-(4-bromo-5-ethylthiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate?
methyl 3-(4-bromo-5-ethylthiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate has a molecular weight of 379.26 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromo-5-ethylthiophen-2-yl)-1,1-dioxo-2H-1,2,6-thiadiazine-5-carboxylate is sourced from PubChem (CID 135316964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).