methyl 3-amino-2-(1-thiophen-2-ylethylamino)benzoate

C14H16N2O2S — CID 112578112

IUPACmethyl 3-amino-2-(1-thiophen-2-ylethylamino)benzoate
SMILESCOC(=O)c1cccc(N)c1NC(C)c1cccs1
InChIInChI=1S/C14H16N2O2S/c1-9(12-7-4-8-19-12)16-13-10(14(17)18-2)5-3-6-11(13)15/h3-9,16H,15H2,1-2H3
InChIKeyHMFMHRVYXJWUGZ-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.29
Rot. Bonds4

About methyl 3-amino-2-(1-thiophen-2-ylethylamino)benzoate

methyl 3-amino-2-(1-thiophen-2-ylethylamino)benzoate (PubChem CID 112578112) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is methyl 3-amino-2-(1-thiophen-2-ylethylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(1-thiophen-2-ylethylamino)benzoate
PubChem CID112578112
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Namemethyl 3-amino-2-(1-thiophen-2-ylethylamino)benzoate
SMILESCOC(=O)c1cccc(N)c1NC(C)c1cccs1
InChIInChI=1S/C14H16N2O2S/c1-9(12-7-4-8-19-12)16-13-10(14(17)18-2)5-3-6-11(13)15/h3-9,16H,15H2,1-2H3
InChIKeyHMFMHRVYXJWUGZ-UHFFFAOYSA-N
XLogP3.29
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-amino-2-(1-thiophen-2-ylethylamino)benzoate 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

methyl 3-amino-2-[1-(5-methylthiophen-2-yl)ethylamino]benzoate
CID 115934400
methyl 3-amino-2-(1-methylsulfinylpropan-2-ylamino)benzoate
CID 113486703
methyl 2-(1-thiophen-2-ylethylamino)pyridine-3-carboxylate
CID 60721902
methyl 3-amino-2-(1-pyridin-3-ylethylamino)benzoate
CID 115934150
methyl 4-amino-3-(1-thiophen-2-ylethylamino)benzoate
CID 82785539
2-amino-N-[(1R)-1-thiophen-2-ylethyl]benzamide
CID 81407916
ethane;methyl 3-amino-2-(methylamino)benzoate
CID 144759892
methyl 3-amino-2-(1-methoxybutan-2-ylamino)benzoate
CID 112579088
methyl 3-amino-2-(2,6-dichloroanilino)benzoate
CID 115935177
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
2-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine
CID 43534396
methyl 3-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate
CID 112578121

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(1-thiophen-2-ylethylamino)benzoate?
The IUPAC name of methyl 3-amino-2-(1-thiophen-2-ylethylamino)benzoate (CID 112578112) is methyl 3-amino-2-(1-thiophen-2-ylethylamino)benzoate.
What is the SMILES notation for methyl 3-amino-2-(1-thiophen-2-ylethylamino)benzoate?
The canonical SMILES for methyl 3-amino-2-(1-thiophen-2-ylethylamino)benzoate is COC(=O)c1cccc(N)c1NC(C)c1cccs1.
What is the InChIKey of methyl 3-amino-2-(1-thiophen-2-ylethylamino)benzoate?
The InChIKey is HMFMHRVYXJWUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9(12-7-4-8-19-12)16-13-10(14(17)18-2)5-3-6-11(13)15/h3-9,16H,15H2,1-2H3.
What are the key properties of methyl 3-amino-2-(1-thiophen-2-ylethylamino)benzoate?
methyl 3-amino-2-(1-thiophen-2-ylethylamino)benzoate has a molecular weight of 276.36 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(1-thiophen-2-ylethylamino)benzoate is sourced from PubChem (CID 112578112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).