tert-butyl 6-amino-2,3-dihydro-1,4-benzothiazine-4-carboxylate

C13H18N2O2S — CID 61038495

IUPACtert-butyl 6-amino-2,3-dihydro-1,4-benzothiazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCSc2ccc(N)cc21
InChIInChI=1S/C13H18N2O2S/c1-13(2,3)17-12(16)15-6-7-18-11-5-4-9(14)8-10(11)15/h4-5,8H,6-7,14H2,1-3H3
InChIKeyQAUKLUWFKNMGAY-UHFFFAOYSA-N
MW266.37 g/mol
LogP3.12
Rot. Bonds

About tert-butyl 6-amino-2,3-dihydro-1,4-benzothiazine-4-carboxylate

tert-butyl 6-amino-2,3-dihydro-1,4-benzothiazine-4-carboxylate (PubChem CID 61038495) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is tert-butyl 6-amino-2,3-dihydro-1,4-benzothiazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-amino-2,3-dihydro-1,4-benzothiazine-4-carboxylate
PubChem CID61038495
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Nametert-butyl 6-amino-2,3-dihydro-1,4-benzothiazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCSc2ccc(N)cc21
InChIInChI=1S/C13H18N2O2S/c1-13(2,3)17-12(16)15-6-7-18-11-5-4-9(14)8-10(11)15/h4-5,8H,6-7,14H2,1-3H3
InChIKeyQAUKLUWFKNMGAY-UHFFFAOYSA-N
XLogP3.12
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 6-amino-2,3-dihydro-1,4-benzothiazine-4-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

1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-propylpentan-1-one
CID 82985269
(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-thiophen-2-ylmethanone
CID 54905303
(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,2-dimethylcyclohexyl)methanone
CID 107174857
1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(2-methylphenyl)ethanone
CID 61038021
(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(3-hydroxy-2-methylphenyl)methanone
CID 82810516
1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-3-cyclopentylpropan-1-one
CID 61036887
(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-pyridazin-4-ylmethanone
CID 104669192
(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(5-bromothiophen-3-yl)methanone
CID 107959412
(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone
CID 66157319
(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-bromo-5-fluorophenyl)methanone
CID 61038023
tert-butyl 6-(2-aminopropan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117469429
methyl 2-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]acetate
CID 61457045

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-2,3-dihydro-1,4-benzothiazine-4-carboxylate?
The IUPAC name of tert-butyl 6-amino-2,3-dihydro-1,4-benzothiazine-4-carboxylate (CID 61038495) is tert-butyl 6-amino-2,3-dihydro-1,4-benzothiazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-amino-2,3-dihydro-1,4-benzothiazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-amino-2,3-dihydro-1,4-benzothiazine-4-carboxylate is CC(C)(C)OC(=O)N1CCSc2ccc(N)cc21.
What is the InChIKey of tert-butyl 6-amino-2,3-dihydro-1,4-benzothiazine-4-carboxylate?
The InChIKey is QAUKLUWFKNMGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-13(2,3)17-12(16)15-6-7-18-11-5-4-9(14)8-10(11)15/h4-5,8H,6-7,14H2,1-3H3.
What are the key properties of tert-butyl 6-amino-2,3-dihydro-1,4-benzothiazine-4-carboxylate?
tert-butyl 6-amino-2,3-dihydro-1,4-benzothiazine-4-carboxylate has a molecular weight of 266.37 g/mol, XLogP of 3.12, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-2,3-dihydro-1,4-benzothiazine-4-carboxylate is sourced from PubChem (CID 61038495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).