ethyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate

C12H14F3N3O2S — CID 103422840

IUPACethyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N(C)CCC(F)(F)F)c(C#N)c1N
InChIInChI=1S/C12H14F3N3O2S/c1-3-20-11(19)9-8(17)7(6-16)10(21-9)18(2)5-4-12(13,14)15/h3-5,17H2,1-2H3
InChIKeyOJNPOMSAIUZFQQ-UHFFFAOYSA-N
MW321.32 g/mol
LogP2.77
Rot. Bonds5

About ethyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate

ethyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate (PubChem CID 103422840) has the molecular formula C12H14F3N3O2S and a molecular weight of 321.32 g/mol. Its IUPAC name is ethyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate
PubChem CID103422840
Molecular FormulaC12H14F3N3O2S
Molecular Weight321.32 g/mol
Exact Mass321.08
IUPAC Nameethyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N(C)CCC(F)(F)F)c(C#N)c1N
InChIInChI=1S/C12H14F3N3O2S/c1-3-20-11(19)9-8(17)7(6-16)10(21-9)18(2)5-4-12(13,14)15/h3-5,17H2,1-2H3
InChIKeyOJNPOMSAIUZFQQ-UHFFFAOYSA-N
XLogP2.77
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 3-amino-4-cyano-5-(piperidin-1-yl)thiophene-2-carboxylate
CID 2819895
Ethyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate
CID 2512472
Methyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate
CID 2806406
Methyl 3-amino-4-cyano-5-morpholin-4-ylthiophene-2-carboxylate
CID 2819883
Ethyl 4-cyano-3-methyl-5-[(trifluoroacetyl)amino]-2-thiophenecarboxylate
CID 726181
Methyl 3-amino-4-cyano-5-pyrrolidin-1-ylthiophene-2-carboxylate
CID 2819894
Methyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate
CID 103422795
Ethyl 3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate
CID 103422815
Methyl 5-acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxylate
CID 103422816
Methyl 3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate
CID 103422821
Methyl 4-amino-5-carbamoyl-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxylate
CID 103422829
Methyl 3-amino-4-carbamoyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate
CID 103422830

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate (CID 103422840) is ethyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate is CCOC(=O)c1sc(N(C)CCC(F)(F)F)c(C#N)c1N.
What is the InChIKey of ethyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate?
The InChIKey is OJNPOMSAIUZFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2S/c1-3-20-11(19)9-8(17)7(6-16)10(21-9)18(2)5-4-12(13,14)15/h3-5,17H2,1-2H3.
What are the key properties of ethyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate?
ethyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate has a molecular weight of 321.32 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 103422840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).