tert-butyl 1H-pyrido[3,2-c][1,2,5]thiadiazine-7-carboxylate

C11H13N3O2S — CID 154308551

IUPACtert-butyl 1H-pyrido[3,2-c][1,2,5]thiadiazine-7-carboxylate
SMILESCC(C)(C)OC(=O)c1cnc2c(c1)NSC=N2
InChIInChI=1S/C11H13N3O2S/c1-11(2,3)16-10(15)7-4-8-9(12-5-7)13-6-17-14-8/h4-6,14H,1-3H3
InChIKeySPKGDYIDVJIGSI-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.77
Rot. Bonds1

About tert-butyl 1H-pyrido[3,2-c][1,2,5]thiadiazine-7-carboxylate

tert-butyl 1H-pyrido[3,2-c][1,2,5]thiadiazine-7-carboxylate (PubChem CID 154308551) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is tert-butyl 1H-pyrido[3,2-c][1,2,5]thiadiazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 1H-pyrido[3,2-c][1,2,5]thiadiazine-7-carboxylate
PubChem CID154308551
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Nametert-butyl 1H-pyrido[3,2-c][1,2,5]thiadiazine-7-carboxylate
SMILESCC(C)(C)OC(=O)c1cnc2c(c1)NSC=N2
InChIInChI=1S/C11H13N3O2S/c1-11(2,3)16-10(15)7-4-8-9(12-5-7)13-6-17-14-8/h4-6,14H,1-3H3
InChIKeySPKGDYIDVJIGSI-UHFFFAOYSA-N
XLogP2.77
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 1H-pyrido[3,2-c][1,2,5]thiadiazine-7-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

tert-butyl 6-amino-5-methylpyridine-3-carboxylate
CID 135394582
tert-butyl 5-chloro-6-methoxypyridine-3-carboxylate
CID 133063146
2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-3-carboxylic acid
CID 170171990
tert-butyl 6-fluoropyridine-3-carboxylate
CID 66756622
CID 90084192
CID 90084192
tert-butyl 1H-pyrazole-4-carboxylate;methane
CID 166118225
tert-butyl 5-methylthiophene-3-carboxylate
CID 101043264
tert-butyl 2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazole-5-carboxylate
CID 165487424
tert-butyl 5-bromothiophene-3-carboxylate
CID 79496398
tert-butyl 6-cyano-5-ethenylpyridine-3-carboxylate
CID 143940545
tert-butyl 5-prop-1-en-2-ylpyridine-2-carboxylate
CID 156787267
tert-butyl pyridine-3-carboxylate;ethane
CID 174774588

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1H-pyrido[3,2-c][1,2,5]thiadiazine-7-carboxylate?
The IUPAC name of tert-butyl 1H-pyrido[3,2-c][1,2,5]thiadiazine-7-carboxylate (CID 154308551) is tert-butyl 1H-pyrido[3,2-c][1,2,5]thiadiazine-7-carboxylate.
What is the SMILES notation for tert-butyl 1H-pyrido[3,2-c][1,2,5]thiadiazine-7-carboxylate?
The canonical SMILES for tert-butyl 1H-pyrido[3,2-c][1,2,5]thiadiazine-7-carboxylate is CC(C)(C)OC(=O)c1cnc2c(c1)NSC=N2.
What is the InChIKey of tert-butyl 1H-pyrido[3,2-c][1,2,5]thiadiazine-7-carboxylate?
The InChIKey is SPKGDYIDVJIGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-11(2,3)16-10(15)7-4-8-9(12-5-7)13-6-17-14-8/h4-6,14H,1-3H3.
What are the key properties of tert-butyl 1H-pyrido[3,2-c][1,2,5]thiadiazine-7-carboxylate?
tert-butyl 1H-pyrido[3,2-c][1,2,5]thiadiazine-7-carboxylate has a molecular weight of 251.31 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1H-pyrido[3,2-c][1,2,5]thiadiazine-7-carboxylate is sourced from PubChem (CID 154308551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).