methyl (2S)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate

C14H17N4O3S+ — CID 9233546

IUPACmethyl (2S)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate
SMILESCOC(=O)[C@@H]1C[NH+](Cn2nnc3ccccc3c2=O)CCS1
InChIInChI=1S/C14H16N4O3S/c1-21-14(20)12-8-17(6-7-22-12)9-18-13(19)10-4-2-3-5-11(10)15-16-18/h2-5,12H,6-9H2,1H3/p+1/t12-/m0/s1
InChIKeyXXDQRWBQXCAYSG-LBPRGKRZSA-O
MW321.38 g/mol
LogP-1.08
Rot. Bonds3

About methyl (2S)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate

methyl (2S)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate (PubChem CID 9233546) has the molecular formula C14H17N4O3S+ and a molecular weight of 321.38 g/mol. Its IUPAC name is methyl (2S)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate
PubChem CID9233546
Molecular FormulaC14H17N4O3S+
Molecular Weight321.38 g/mol
Exact Mass321.10
IUPAC Namemethyl (2S)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate
SMILESCOC(=O)[C@@H]1C[NH+](Cn2nnc3ccccc3c2=O)CCS1
InChIInChI=1S/C14H16N4O3S/c1-21-14(20)12-8-17(6-7-22-12)9-18-13(19)10-4-2-3-5-11(10)15-16-18/h2-5,12H,6-9H2,1H3/p+1/t12-/m0/s1
InChIKeyXXDQRWBQXCAYSG-LBPRGKRZSA-O
XLogP-1.08
TPSA78.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]thiomorpholin-4-ium-2-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

3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 7479942
methyl (2R)-4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233271
methyl (2S)-4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233234
3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-1,2,3-benzotriazin-4-one
CID 9172370
methyl 1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidine-3-carboxylate
CID 112731955
3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9171142
3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9324255
N-[(1R)-1-cyclopropylethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879308
3-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1,2,3-benzotriazin-4-one
CID 9319452
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 30896765
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
3-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 7583588

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate?
The IUPAC name of methyl (2S)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate (CID 9233546) is methyl (2S)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate is COC(=O)[C@@H]1C[NH+](Cn2nnc3ccccc3c2=O)CCS1.
What is the InChIKey of methyl (2S)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate?
The InChIKey is XXDQRWBQXCAYSG-LBPRGKRZSA-O. The full InChI is InChI=1S/C14H16N4O3S/c1-21-14(20)12-8-17(6-7-22-12)9-18-13(19)10-4-2-3-5-11(10)15-16-18/h2-5,12H,6-9H2,1H3/p+1/t12-/m0/s1.
What are the key properties of methyl (2S)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate?
methyl (2S)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate has a molecular weight of 321.38 g/mol, XLogP of -1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate is sourced from PubChem (CID 9233546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).