methyl 4-amino-3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoate

C16H20N2O2S — CID 82777558

IUPACmethyl 4-amino-3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoate
SMILESCOC(=O)c1ccc(N)c(NC(C)c2cc(C)sc2C)c1
InChIInChI=1S/C16H20N2O2S/c1-9-7-13(11(3)21-9)10(2)18-15-8-12(16(19)20-4)5-6-14(15)17/h5-8,10,18H,17H2,1-4H3
InChIKeyIVSMSZCEESMBPS-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.91
Rot. Bonds4

About methyl 4-amino-3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoate

methyl 4-amino-3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoate (PubChem CID 82777558) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is methyl 4-amino-3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoate
PubChem CID82777558
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Namemethyl 4-amino-3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoate
SMILESCOC(=O)c1ccc(N)c(NC(C)c2cc(C)sc2C)c1
InChIInChI=1S/C16H20N2O2S/c1-9-7-13(11(3)21-9)10(2)18-15-8-12(16(19)20-4)5-6-14(15)17/h5-8,10,18H,17H2,1-4H3
InChIKeyIVSMSZCEESMBPS-UHFFFAOYSA-N
XLogP3.91
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-amino-3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]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

4-bromo-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine
CID 65343083
methyl 4-amino-3-(1-thiophen-2-ylethylamino)benzoate
CID 82785539
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 4-amino-3-[1-(3-chlorophenyl)ethylamino]benzoate
CID 82776037
3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid
CID 82801714
4-chloro-1-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine
CID 54965014
3-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methylbenzamide
CID 43696642
methyl 4-amino-3-(3,5-dimethylanilino)benzoate
CID 82784878
3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-methylbenzenesulfonamide
CID 60933451
methyl 4-amino-3-(1-methoxybutan-2-ylamino)benzoate
CID 82795645
3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide
CID 82805024

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoate?
The IUPAC name of methyl 4-amino-3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoate (CID 82777558) is methyl 4-amino-3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoate.
What is the SMILES notation for methyl 4-amino-3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoate?
The canonical SMILES for methyl 4-amino-3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoate is COC(=O)c1ccc(N)c(NC(C)c2cc(C)sc2C)c1.
What is the InChIKey of methyl 4-amino-3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoate?
The InChIKey is IVSMSZCEESMBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-9-7-13(11(3)21-9)10(2)18-15-8-12(16(19)20-4)5-6-14(15)17/h5-8,10,18H,17H2,1-4H3.
What are the key properties of methyl 4-amino-3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoate?
methyl 4-amino-3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoate has a molecular weight of 304.42 g/mol, XLogP of 3.91, 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-(2,5-dimethylthiophen-3-yl)ethylamino]benzoate is sourced from PubChem (CID 82777558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).