ethyl 4-(2-aminonaphthalen-1-yl)thiophene-3-carboxylate

C17H15NO2S — CID 175113076

IUPACethyl 4-(2-aminonaphthalen-1-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1cscc1-c1c(N)ccc2ccccc12
InChIInChI=1S/C17H15NO2S/c1-2-20-17(19)14-10-21-9-13(14)16-12-6-4-3-5-11(12)7-8-15(16)18/h3-10H,2,18H2,1H3
InChIKeyQPYGPZFTGYZWOB-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.33
Rot. Bonds3

About ethyl 4-(2-aminonaphthalen-1-yl)thiophene-3-carboxylate

ethyl 4-(2-aminonaphthalen-1-yl)thiophene-3-carboxylate (PubChem CID 175113076) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is ethyl 4-(2-aminonaphthalen-1-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-aminonaphthalen-1-yl)thiophene-3-carboxylate
PubChem CID175113076
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Nameethyl 4-(2-aminonaphthalen-1-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1cscc1-c1c(N)ccc2ccccc12
InChIInChI=1S/C17H15NO2S/c1-2-20-17(19)14-10-21-9-13(14)16-12-6-4-3-5-11(12)7-8-15(16)18/h3-10H,2,18H2,1H3
InChIKeyQPYGPZFTGYZWOB-UHFFFAOYSA-N
XLogP4.33
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.33
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

ethyl chrysene-1-carboxylate
CID 86251232
ethyl 1-benzothiophene-3-carboxylate
CID 898679
ethoxycarbonyl 2-aminonaphthalene-1-carboxylate
CID 174719613
1-(2-aminophenyl)naphthalen-2-amine
CID 11424829
1-(2-methylnaphthalen-1-yl)naphthalen-2-amine
CID 18736750
diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate
CID 10834680
ethyl 3-hydrazinylnaphthalene-1-carboxylate
CID 67271150
ethyl 5-methyl-4-naphthalen-1-yl-1H-pyrrole-3-carboxylate
CID 18670784
methyl 4-(2-aminonaphthalen-1-yl)-3-hydroxynaphthalene-2-carboxylate
CID 10427547
tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate
CID 134962471
ethyl acetate;phenanthrene
CID 160726264
boric acid;1-naphthalen-1-ylnaphthalen-2-amine
CID 174302114

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-aminonaphthalen-1-yl)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(2-aminonaphthalen-1-yl)thiophene-3-carboxylate (CID 175113076) is ethyl 4-(2-aminonaphthalen-1-yl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-aminonaphthalen-1-yl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(2-aminonaphthalen-1-yl)thiophene-3-carboxylate is CCOC(=O)c1cscc1-c1c(N)ccc2ccccc12.
What is the InChIKey of ethyl 4-(2-aminonaphthalen-1-yl)thiophene-3-carboxylate?
The InChIKey is QPYGPZFTGYZWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-2-20-17(19)14-10-21-9-13(14)16-12-6-4-3-5-11(12)7-8-15(16)18/h3-10H,2,18H2,1H3.
What are the key properties of ethyl 4-(2-aminonaphthalen-1-yl)thiophene-3-carboxylate?
ethyl 4-(2-aminonaphthalen-1-yl)thiophene-3-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-aminonaphthalen-1-yl)thiophene-3-carboxylate is sourced from PubChem (CID 175113076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).