ethyl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate

C13H10Cl2FNO2S — CID 63472275

IUPACethyl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cc(F)c(Cl)cc2Cl)csc1N
InChIInChI=1S/C13H10Cl2FNO2S/c1-2-19-13(18)11-7(5-20-12(11)17)6-3-10(16)9(15)4-8(6)14/h3-5H,2,17H2,1H3
InChIKeyYHQJUYNJXQLYTH-UHFFFAOYSA-N
MW334.20 g/mol
LogP4.62
Rot. Bonds3

About ethyl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate

ethyl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate (PubChem CID 63472275) has the molecular formula C13H10Cl2FNO2S and a molecular weight of 334.20 g/mol. Its IUPAC name is ethyl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate
PubChem CID63472275
Molecular FormulaC13H10Cl2FNO2S
Molecular Weight334.20 g/mol
Exact Mass332.98
IUPAC Nameethyl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cc(F)c(Cl)cc2Cl)csc1N
InChIInChI=1S/C13H10Cl2FNO2S/c1-2-19-13(18)11-7(5-20-12(11)17)6-3-10(16)9(15)4-8(6)14/h3-5H,2,17H2,1H3
InChIKeyYHQJUYNJXQLYTH-UHFFFAOYSA-N
XLogP4.62
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate (CID 63472275) is ethyl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2cc(F)c(Cl)cc2Cl)csc1N.
What is the InChIKey of ethyl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate?
The InChIKey is YHQJUYNJXQLYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2FNO2S/c1-2-19-13(18)11-7(5-20-12(11)17)6-3-10(16)9(15)4-8(6)14/h3-5H,2,17H2,1H3.
What are the key properties of ethyl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate?
ethyl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate has a molecular weight of 334.20 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 63472275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).