Ethyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate

C13H12FNO2S — CID 2398045

IUPACethyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate
SMILESCCOC(=O)C1=C(C=C(S1)C2=CC=C(C=C2)F)N
InChIInChI=1S/C13H12FNO2S/c1-2-17-13(16)12-10(15)7-11(18-12)8-3-5-9(14)6-4-8/h3-7H,2,15H2,1H3
InChIKeyITJLBJMAHXESLV-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.80
Rot. Bonds4

About Ethyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate

Ethyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate (PubChem CID 2398045) has the molecular formula C13H12FNO2S and a molecular weight of 265.31 g/mol. Its IUPAC name is ethyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate.

Molecular Properties

Compound NameEthyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate
PubChem CID2398045
Molecular FormulaC13H12FNO2S
Molecular Weight265.31 g/mol
Exact Mass265.06
IUPAC Nameethyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate
SMILESCCOC(=O)C1=C(C=C(S1)C2=CC=C(C=C2)F)N
InChIInChI=1S/C13H12FNO2S/c1-2-17-13(16)12-10(15)7-11(18-12)8-3-5-9(14)6-4-8/h3-7H,2,15H2,1H3
InChIKeyITJLBJMAHXESLV-UHFFFAOYSA-N
XLogP3.80
TPSA80.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity295

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Ethyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate?
The IUPAC name of Ethyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate (CID 2398045) is ethyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate.
What is the SMILES notation for Ethyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate?
The canonical SMILES for Ethyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate is CCOC(=O)C1=C(C=C(S1)C2=CC=C(C=C2)F)N.
What is the InChIKey of Ethyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate?
The InChIKey is ITJLBJMAHXESLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2S/c1-2-17-13(16)12-10(15)7-11(18-12)8-3-5-9(14)6-4-8/h3-7H,2,15H2,1H3.
What are the key properties of Ethyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate?
Ethyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate is sourced from PubChem (CID 2398045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).