methyl 5-amino-2-(2-thiomorpholin-4-ylethylamino)benzoate

C14H21N3O2S — CID 106326870

IUPACmethyl 5-amino-2-(2-thiomorpholin-4-ylethylamino)benzoate
SMILESCOC(=O)c1cc(N)ccc1NCCN1CCSCC1
InChIInChI=1S/C14H21N3O2S/c1-19-14(18)12-10-11(15)2-3-13(12)16-4-5-17-6-8-20-9-7-17/h2-3,10,16H,4-9,15H2,1H3
InChIKeyOXHZBWIPPALMCL-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.52
Rot. Bonds5

About methyl 5-amino-2-(2-thiomorpholin-4-ylethylamino)benzoate

methyl 5-amino-2-(2-thiomorpholin-4-ylethylamino)benzoate (PubChem CID 106326870) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is methyl 5-amino-2-(2-thiomorpholin-4-ylethylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(2-thiomorpholin-4-ylethylamino)benzoate
PubChem CID106326870
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Namemethyl 5-amino-2-(2-thiomorpholin-4-ylethylamino)benzoate
SMILESCOC(=O)c1cc(N)ccc1NCCN1CCSCC1
InChIInChI=1S/C14H21N3O2S/c1-19-14(18)12-10-11(15)2-3-13(12)16-4-5-17-6-8-20-9-7-17/h2-3,10,16H,4-9,15H2,1H3
InChIKeyOXHZBWIPPALMCL-UHFFFAOYSA-N
XLogP1.52
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-amino-2-(2-pyrrolidin-1-ylethylamino)benzoate
CID 62642562
methyl 5-amino-2-(thian-4-ylmethylamino)benzoate
CID 113488192
methyl 5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoate
CID 114516560
methyl 5-amino-2-(2-carbamoyloxyethylamino)benzoate
CID 83203952
4-amino-2-methoxy-N-(2-thiomorpholin-4-ylethyl)benzamide
CID 106324512
methyl 5-amino-2-[2-(dimethylcarbamoylamino)ethylamino]benzoate
CID 83115661
5-amino-N-methyl-2-(2-morpholin-4-ylethylamino)benzamide
CID 100655710
N-(4-amino-2-methoxyphenyl)-3-thiomorpholin-4-ylpropanamide
CID 28786654
methyl 5-amino-2-[2-(methylsulfamoyl)ethylamino]benzoate
CID 106341902
methyl 5-amino-2-(2-methylpropylamino)benzoate
CID 61312657
methyl 5-amino-2-[[3-(cyclopropylamino)-3-oxopropyl]amino]benzoate
CID 79395347
3-amino-N-ethyl-4-(2-thiomorpholin-4-ylethylamino)benzamide
CID 106324843

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(2-thiomorpholin-4-ylethylamino)benzoate?
The IUPAC name of methyl 5-amino-2-(2-thiomorpholin-4-ylethylamino)benzoate (CID 106326870) is methyl 5-amino-2-(2-thiomorpholin-4-ylethylamino)benzoate.
What is the SMILES notation for methyl 5-amino-2-(2-thiomorpholin-4-ylethylamino)benzoate?
The canonical SMILES for methyl 5-amino-2-(2-thiomorpholin-4-ylethylamino)benzoate is COC(=O)c1cc(N)ccc1NCCN1CCSCC1.
What is the InChIKey of methyl 5-amino-2-(2-thiomorpholin-4-ylethylamino)benzoate?
The InChIKey is OXHZBWIPPALMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-19-14(18)12-10-11(15)2-3-13(12)16-4-5-17-6-8-20-9-7-17/h2-3,10,16H,4-9,15H2,1H3.
What are the key properties of methyl 5-amino-2-(2-thiomorpholin-4-ylethylamino)benzoate?
methyl 5-amino-2-(2-thiomorpholin-4-ylethylamino)benzoate has a molecular weight of 295.41 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(2-thiomorpholin-4-ylethylamino)benzoate is sourced from PubChem (CID 106326870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).