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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Related Compounds

propan-2-yl 2-amino-4-(2,4-dichloro-5-fluorophenyl)thiophene-3-carboxylate
CID 63472842
ethyl 2-amino-4-(4-bromo-2-chlorophenyl)thiophene-3-carboxylate
CID 82774232
ethyl 2-amino-4-(5-chlorothiophen-2-yl)thiophene-3-carboxylate
CID 43438925
ethyl 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 727598
ethyl 2-amino-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 703945
ethyl 2-amino-4-phenylthiophene-3-carboxylate;hydrochloride
CID 170911124
ethyl 2-amino-4-(3-methylphenyl)thiophene-3-carboxylate
CID 3713155
ethyl 2-amino-4-(fluoromethyl)thiophene-3-carboxylate
CID 70892196
ethyl 3-chloro-2,5,6-trifluorobenzoate
CID 134644179
ethyl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate
CID 71076033
ethyl 2-amino-5,6-dichloro-3-fluorobenzoate
CID 130486597
ethyl 4-chloro-2,3,6-trifluorobenzoate
CID 134643432

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).