methyl 4-amino-3-(1-thiophen-2-ylethylamino)benzoate

C14H16N2O2S — CID 82785539

IUPACmethyl 4-amino-3-(1-thiophen-2-ylethylamino)benzoate
SMILESCOC(=O)c1ccc(N)c(NC(C)c2cccs2)c1
InChIInChI=1S/C14H16N2O2S/c1-9(13-4-3-7-19-13)16-12-8-10(14(17)18-2)5-6-11(12)15/h3-9,16H,15H2,1-2H3
InChIKeyLMNIEPQLXGVBLR-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.29
Rot. Bonds4

About methyl 4-amino-3-(1-thiophen-2-ylethylamino)benzoate

methyl 4-amino-3-(1-thiophen-2-ylethylamino)benzoate (PubChem CID 82785539) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is methyl 4-amino-3-(1-thiophen-2-ylethylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(1-thiophen-2-ylethylamino)benzoate
PubChem CID82785539
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Namemethyl 4-amino-3-(1-thiophen-2-ylethylamino)benzoate
SMILESCOC(=O)c1ccc(N)c(NC(C)c2cccs2)c1
InChIInChI=1S/C14H16N2O2S/c1-9(13-4-3-7-19-13)16-12-8-10(14(17)18-2)5-6-11(12)15/h3-9,16H,15H2,1-2H3
InChIKeyLMNIEPQLXGVBLR-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'}

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Related Compounds

4-amino-3-(1-thiophen-2-ylethylamino)benzoic acid
CID 82785458
methyl 4-amino-3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoate
CID 82777558
methyl 4-amino-3-[1-(3-chlorophenyl)ethylamino]benzoate
CID 82776037
methyl 4-amino-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate
CID 163242176
methyl 4-amino-3-(3-methylpentan-2-ylamino)benzoate
CID 82785073
methyl 3-amino-2-(1-thiophen-2-ylethylamino)benzoate
CID 112578112
2-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine
CID 43534396
methyl 4-amino-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoate
CID 82778099
1-O-methyl 4-O-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7296474
4-amino-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]benzamide
CID 81408416
methyl 3-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoate
CID 43774406
methyl 4-amino-3-(1-methoxybutan-2-ylamino)benzoate
CID 82795645

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(1-thiophen-2-ylethylamino)benzoate?
The IUPAC name of methyl 4-amino-3-(1-thiophen-2-ylethylamino)benzoate (CID 82785539) is methyl 4-amino-3-(1-thiophen-2-ylethylamino)benzoate.
What is the SMILES notation for methyl 4-amino-3-(1-thiophen-2-ylethylamino)benzoate?
The canonical SMILES for methyl 4-amino-3-(1-thiophen-2-ylethylamino)benzoate is COC(=O)c1ccc(N)c(NC(C)c2cccs2)c1.
What is the InChIKey of methyl 4-amino-3-(1-thiophen-2-ylethylamino)benzoate?
The InChIKey is LMNIEPQLXGVBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9(13-4-3-7-19-13)16-12-8-10(14(17)18-2)5-6-11(12)15/h3-9,16H,15H2,1-2H3.
What are the key properties of methyl 4-amino-3-(1-thiophen-2-ylethylamino)benzoate?
methyl 4-amino-3-(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 4-amino-3-(1-thiophen-2-ylethylamino)benzoate is sourced from PubChem (CID 82785539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).