methyl 3-(4-bromothiophen-2-yl)-2H-1,2,6-thiadiazine-5-carboxylate

C9H7BrN2O2S2 — CID 146619322

IUPACmethyl 3-(4-bromothiophen-2-yl)-2H-1,2,6-thiadiazine-5-carboxylate
SMILESCOC(=O)C1=NSNC(c2cc(Br)cs2)=C1
InChIInChI=1S/C9H7BrN2O2S2/c1-14-9(13)7-3-6(11-16-12-7)8-2-5(10)4-15-8/h2-4,11H,1H3
InChIKeyZADHCHMFGVAQAX-UHFFFAOYSA-N
MW319.21 g/mol
LogP2.63
Rot. Bonds2

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

methyl 3-(4-bromothiophen-2-yl)-2H-1,2,6-thiadiazine-5-carboxylate (PubChem CID 146619322) has the molecular formula C9H7BrN2O2S2 and a molecular weight of 319.21 g/mol. Its IUPAC name is methyl 3-(4-bromothiophen-2-yl)-2H-1,2,6-thiadiazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-bromothiophen-2-yl)-2H-1,2,6-thiadiazine-5-carboxylate
PubChem CID146619322
Molecular FormulaC9H7BrN2O2S2
Molecular Weight319.21 g/mol
Exact Mass317.91
IUPAC Namemethyl 3-(4-bromothiophen-2-yl)-2H-1,2,6-thiadiazine-5-carboxylate
SMILESCOC(=O)C1=NSNC(c2cc(Br)cs2)=C1
InChIInChI=1S/C9H7BrN2O2S2/c1-14-9(13)7-3-6(11-16-12-7)8-2-5(10)4-15-8/h2-4,11H,1H3
InChIKeyZADHCHMFGVAQAX-UHFFFAOYSA-N
XLogP2.63
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-(4-bromothiophen-2-yl)-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-bromothiophen-2-yl)-2H-1,2,6-thiadiazine-5-carboxylate?
The IUPAC name of methyl 3-(4-bromothiophen-2-yl)-2H-1,2,6-thiadiazine-5-carboxylate (CID 146619322) is methyl 3-(4-bromothiophen-2-yl)-2H-1,2,6-thiadiazine-5-carboxylate.
What is the SMILES notation for methyl 3-(4-bromothiophen-2-yl)-2H-1,2,6-thiadiazine-5-carboxylate?
The canonical SMILES for methyl 3-(4-bromothiophen-2-yl)-2H-1,2,6-thiadiazine-5-carboxylate is COC(=O)C1=NSNC(c2cc(Br)cs2)=C1.
What is the InChIKey of methyl 3-(4-bromothiophen-2-yl)-2H-1,2,6-thiadiazine-5-carboxylate?
The InChIKey is ZADHCHMFGVAQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2S2/c1-14-9(13)7-3-6(11-16-12-7)8-2-5(10)4-15-8/h2-4,11H,1H3.
What are the key properties of methyl 3-(4-bromothiophen-2-yl)-2H-1,2,6-thiadiazine-5-carboxylate?
methyl 3-(4-bromothiophen-2-yl)-2H-1,2,6-thiadiazine-5-carboxylate has a molecular weight of 319.21 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromothiophen-2-yl)-2H-1,2,6-thiadiazine-5-carboxylate is sourced from PubChem (CID 146619322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).