thiophen-2-ylmethyl 4-aminobenzoate

C12H11NO2S — CID 61322513

IUPACthiophen-2-ylmethyl 4-aminobenzoate
SMILESNc1ccc(C(=O)OCc2cccs2)cc1
InChIInChI=1S/C12H11NO2S/c13-10-5-3-9(4-6-10)12(14)15-8-11-2-1-7-16-11/h1-7H,8,13H2
InChIKeyYPIIVFCLRULLAY-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.69
Rot. Bonds3

About thiophen-2-ylmethyl 4-aminobenzoate

thiophen-2-ylmethyl 4-aminobenzoate (PubChem CID 61322513) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is thiophen-2-ylmethyl 4-aminobenzoate.

Molecular Properties

Compound Namethiophen-2-ylmethyl 4-aminobenzoate
PubChem CID61322513
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Namethiophen-2-ylmethyl 4-aminobenzoate
SMILESNc1ccc(C(=O)OCc2cccs2)cc1
InChIInChI=1S/C12H11NO2S/c13-10-5-3-9(4-6-10)12(14)15-8-11-2-1-7-16-11/h1-7H,8,13H2
InChIKeyYPIIVFCLRULLAY-UHFFFAOYSA-N
XLogP2.69
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze thiophen-2-ylmethyl 4-aminobenzoate 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

thiophen-2-ylmethyl (E)-3-(4-aminophenyl)prop-2-enoate
CID 113290763
thiophen-2-ylmethyl 1-(4-aminophenyl)cyclopropane-1-carboxylate
CID 112558524
thiophen-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate
CID 61315274
thiophen-2-ylmethyl 3-(4-aminophenyl)butanoate
CID 104503252
thiophen-2-ylmethyl 2-amino-6-fluorobenzoate
CID 61233744
thiophen-2-ylmethyl 2,5-dihydroxybenzoate
CID 172638963
O-(thiophen-2-ylmethyl) 4-hydroxybenzenecarbothioate
CID 173450161
thiophen-2-ylmethyl 2-(5-amino-2-pyridinyl)acetate
CID 107339983
thiophen-2-ylmethyl 3-amino-2-hydroxypropanoate
CID 66167892
thiophen-2-ylmethyl 2-amino-2-thiophen-2-ylacetate
CID 115285074
thiophen-2-ylmethyl 6-chloropyridine-2-carboxylate
CID 63840046
thiophen-2-ylmethyl 2-acetylsulfanylacetate
CID 139696751

Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl 4-aminobenzoate?
The IUPAC name of thiophen-2-ylmethyl 4-aminobenzoate (CID 61322513) is thiophen-2-ylmethyl 4-aminobenzoate.
What is the SMILES notation for thiophen-2-ylmethyl 4-aminobenzoate?
The canonical SMILES for thiophen-2-ylmethyl 4-aminobenzoate is Nc1ccc(C(=O)OCc2cccs2)cc1.
What is the InChIKey of thiophen-2-ylmethyl 4-aminobenzoate?
The InChIKey is YPIIVFCLRULLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c13-10-5-3-9(4-6-10)12(14)15-8-11-2-1-7-16-11/h1-7H,8,13H2.
What are the key properties of thiophen-2-ylmethyl 4-aminobenzoate?
thiophen-2-ylmethyl 4-aminobenzoate has a molecular weight of 233.29 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl 4-aminobenzoate is sourced from PubChem (CID 61322513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).