methyl 4-(3-aminophenyl)thiophene-3-carboxylate

C12H11NO2S — CID 117223546

IUPACmethyl 4-(3-aminophenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1cscc1-c1cccc(N)c1
InChIInChI=1S/C12H11NO2S/c1-15-12(14)11-7-16-6-10(11)8-3-2-4-9(13)5-8/h2-7H,13H2,1H3
InChIKeyFOELEKMMIMQYMK-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.78
Rot. Bonds2

About methyl 4-(3-aminophenyl)thiophene-3-carboxylate

methyl 4-(3-aminophenyl)thiophene-3-carboxylate (PubChem CID 117223546) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is methyl 4-(3-aminophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-aminophenyl)thiophene-3-carboxylate
PubChem CID117223546
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Namemethyl 4-(3-aminophenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1cscc1-c1cccc(N)c1
InChIInChI=1S/C12H11NO2S/c1-15-12(14)11-7-16-6-10(11)8-3-2-4-9(13)5-8/h2-7H,13H2,1H3
InChIKeyFOELEKMMIMQYMK-UHFFFAOYSA-N
XLogP2.78
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-(3-aminophenyl)thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-aminophenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 4-(3-aminophenyl)thiophene-3-carboxylate (CID 117223546) is methyl 4-(3-aminophenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(3-aminophenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(3-aminophenyl)thiophene-3-carboxylate is COC(=O)c1cscc1-c1cccc(N)c1.
What is the InChIKey of methyl 4-(3-aminophenyl)thiophene-3-carboxylate?
The InChIKey is FOELEKMMIMQYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-15-12(14)11-7-16-6-10(11)8-3-2-4-9(13)5-8/h2-7H,13H2,1H3.
What are the key properties of methyl 4-(3-aminophenyl)thiophene-3-carboxylate?
methyl 4-(3-aminophenyl)thiophene-3-carboxylate has a molecular weight of 233.29 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-aminophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 117223546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).