(3-aminophenyl)methyl thiophene-2-carboxylate

C12H11NO2S — CID 175305802

IUPAC(3-aminophenyl)methyl thiophene-2-carboxylate
SMILESNc1cccc(COC(=O)c2cccs2)c1
InChIInChI=1S/C12H11NO2S/c13-10-4-1-3-9(7-10)8-15-12(14)11-5-2-6-16-11/h1-7H,8,13H2
InChIKeyXHZZFPBLPOPONQ-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.69
Rot. Bonds3

About (3-aminophenyl)methyl thiophene-2-carboxylate

(3-aminophenyl)methyl thiophene-2-carboxylate (PubChem CID 175305802) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is (3-aminophenyl)methyl thiophene-2-carboxylate.

Molecular Properties

Compound Name(3-aminophenyl)methyl thiophene-2-carboxylate
PubChem CID175305802
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name(3-aminophenyl)methyl thiophene-2-carboxylate
SMILESNc1cccc(COC(=O)c2cccs2)c1
InChIInChI=1S/C12H11NO2S/c13-10-4-1-3-9(7-10)8-15-12(14)11-5-2-6-16-11/h1-7H,8,13H2
InChIKeyXHZZFPBLPOPONQ-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'}

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Related Compounds

(2,6-dichlorophenyl)methyl thiophene-2-carboxylate
CID 925952
[3-(4-nitrophenoxy)phenyl]methyl thiophene-2-carboxylate
CID 5026526
aminomethyl thiophene-2-carboxylate
CID 142796710
(3-aminophenyl)-thiophen-2-ylmethanone
CID 23009095
(3-aminophenyl)methyl (2S)-2-amino-3-phenylpropanoate
CID 57184101
2-sulfanylethyl thiophene-2-carboxylate
CID 175040305
(3-bromophenyl)methyl 3-aminobenzoate
CID 60665536
methyl 3-[[2-(thiophene-2-carbonylamino)acetyl]oxymethyl]benzoate
CID 957235
[2-(3-ethylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 8630914
3-(thiophene-2-carbonyloxy)propanoic acid
CID 138555972
(3-aminophenyl)methyl 2-phenylpyrimidine-5-carboxylate
CID 174549802
benzyl 3-aminobenzoate;methanol
CID 142867139

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)methyl thiophene-2-carboxylate?
The IUPAC name of (3-aminophenyl)methyl thiophene-2-carboxylate (CID 175305802) is (3-aminophenyl)methyl thiophene-2-carboxylate.
What is the SMILES notation for (3-aminophenyl)methyl thiophene-2-carboxylate?
The canonical SMILES for (3-aminophenyl)methyl thiophene-2-carboxylate is Nc1cccc(COC(=O)c2cccs2)c1.
What is the InChIKey of (3-aminophenyl)methyl thiophene-2-carboxylate?
The InChIKey is XHZZFPBLPOPONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c13-10-4-1-3-9(7-10)8-15-12(14)11-5-2-6-16-11/h1-7H,8,13H2.
What are the key properties of (3-aminophenyl)methyl thiophene-2-carboxylate?
(3-aminophenyl)methyl thiophene-2-carboxylate 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 (3-aminophenyl)methyl thiophene-2-carboxylate is sourced from PubChem (CID 175305802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).