ethyl 2-amino-5-(2,2,2-trifluoroethyl)thiophene-3-carboxylate;ethyl 5-(2,2,2-trifluoroethyl)thiophene-3-carboxylate

C18H19F6NO4S2 — CID 158851962

IUPACethyl 2-amino-5-(2,2,2-trifluoroethyl)thiophene-3-carboxylate;ethyl 5-(2,2,2-trifluoroethyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC(F)(F)F)sc1N.CCOC(=O)c1csc(CC(F)(F)F)c1
InChIInChI=1S/C9H10F3NO2S.C9H9F3O2S/c1-2-15-8(14)6-3-5(16-7(6)13)4-9(10,11)12;1-2-14-8(13)6-3-7(15-5-6)4-9(10,11)12/h3H,2,4,13H2,1H3;3,5H,2,4H2,1H3
InChIKeyIZOKHGVPZYZPJO-UHFFFAOYSA-N
MW491.48 g/mol
LogP5.64
Rot. Bonds6

About ethyl 2-amino-5-(2,2,2-trifluoroethyl)thiophene-3-carboxylate;ethyl 5-(2,2,2-trifluoroethyl)thiophene-3-carboxylate

ethyl 2-amino-5-(2,2,2-trifluoroethyl)thiophene-3-carboxylate;ethyl 5-(2,2,2-trifluoroethyl)thiophene-3-carboxylate (PubChem CID 158851962) has the molecular formula C18H19F6NO4S2 and a molecular weight of 491.48 g/mol. Its IUPAC name is ethyl 2-amino-5-(2,2,2-trifluoroethyl)thiophene-3-carboxylate;ethyl 5-(2,2,2-trifluoroethyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-(2,2,2-trifluoroethyl)thiophene-3-carboxylate;ethyl 5-(2,2,2-trifluoroethyl)thiophene-3-carboxylate
PubChem CID158851962
Molecular FormulaC18H19F6NO4S2
Molecular Weight491.48 g/mol
Exact Mass491.07
IUPAC Nameethyl 2-amino-5-(2,2,2-trifluoroethyl)thiophene-3-carboxylate;ethyl 5-(2,2,2-trifluoroethyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC(F)(F)F)sc1N.CCOC(=O)c1csc(CC(F)(F)F)c1
InChIInChI=1S/C9H10F3NO2S.C9H9F3O2S/c1-2-15-8(14)6-3-5(16-7(6)13)4-9(10,11)12;1-2-14-8(13)6-3-7(15-5-6)4-9(10,11)12/h3H,2,4,13H2,1H3;3,5H,2,4H2,1H3
InChIKeyIZOKHGVPZYZPJO-UHFFFAOYSA-N
XLogP5.64
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.48
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-amino-5-(2-aminoethyl)thiophene-3-carboxylate
CID 84750743
diethyl 5-aminothiophene-2,4-dicarboxylate
CID 4082907
ethyl 2-amino-5-[2-[4-(hydroxymethyl)phenyl]ethyl]thiophene-3-carboxylate
CID 118053540
ethyl 2-amino-5-[(4-methoxyphenyl)methyl]thiophene-3-carboxylate
CID 22257964
ethyl 4-aminobenzoate;2,2,2-trifluoroethanol
CID 158787632
ethyl 2-amino-5-nitrothiophene-3-carboxylate
CID 2737608
4-methyl-2-(2,2,2-trifluoroethyl)thiophene
CID 118566601
ethyl 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-5-ethylthiophene-3-carboxylate
CID 62788622
ethyl 5-bromo-2-(trifluoromethyl)thiophene-3-carboxylate
CID 119054214
ethyl 4,5-diamino-2-methylbenzoate
CID 171024820
ethyl 5-acetyl-2-(trifluoromethyl)furan-3-carboxylate
CID 133054703
ethyl 2-amino-4-(fluoromethyl)thiophene-3-carboxylate
CID 70892196

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(2,2,2-trifluoroethyl)thiophene-3-carboxylate;ethyl 5-(2,2,2-trifluoroethyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-(2,2,2-trifluoroethyl)thiophene-3-carboxylate;ethyl 5-(2,2,2-trifluoroethyl)thiophene-3-carboxylate (CID 158851962) is ethyl 2-amino-5-(2,2,2-trifluoroethyl)thiophene-3-carboxylate;ethyl 5-(2,2,2-trifluoroethyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-(2,2,2-trifluoroethyl)thiophene-3-carboxylate;ethyl 5-(2,2,2-trifluoroethyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-(2,2,2-trifluoroethyl)thiophene-3-carboxylate;ethyl 5-(2,2,2-trifluoroethyl)thiophene-3-carboxylate is CCOC(=O)c1cc(CC(F)(F)F)sc1N.CCOC(=O)c1csc(CC(F)(F)F)c1.
What is the InChIKey of ethyl 2-amino-5-(2,2,2-trifluoroethyl)thiophene-3-carboxylate;ethyl 5-(2,2,2-trifluoroethyl)thiophene-3-carboxylate?
The InChIKey is IZOKHGVPZYZPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S.C9H9F3O2S/c1-2-15-8(14)6-3-5(16-7(6)13)4-9(10,11)12;1-2-14-8(13)6-3-7(15-5-6)4-9(10,11)12/h3H,2,4,13H2,1H3;3,5H,2,4H2,1H3.
What are the key properties of ethyl 2-amino-5-(2,2,2-trifluoroethyl)thiophene-3-carboxylate;ethyl 5-(2,2,2-trifluoroethyl)thiophene-3-carboxylate?
ethyl 2-amino-5-(2,2,2-trifluoroethyl)thiophene-3-carboxylate;ethyl 5-(2,2,2-trifluoroethyl)thiophene-3-carboxylate has a molecular weight of 491.48 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(2,2,2-trifluoroethyl)thiophene-3-carboxylate;ethyl 5-(2,2,2-trifluoroethyl)thiophene-3-carboxylate is sourced from PubChem (CID 158851962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).