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

C12H17F3N2O2S2 — CID 103422815

IUPACethyl 3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N(C)CCC(F)(F)F)c(SC)c1N
InChIInChI=1S/C12H17F3N2O2S2/c1-4-19-11(18)9-7(16)8(20-3)10(21-9)17(2)6-5-12(13,14)15/h4-6,16H2,1-3H3
InChIKeyIAUHLTMHWDJIJK-UHFFFAOYSA-N
MW342.41 g/mol
LogP3.62
Rot. Bonds6

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

ethyl 3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate (PubChem CID 103422815) has the molecular formula C12H17F3N2O2S2 and a molecular weight of 342.41 g/mol. Its IUPAC name is ethyl 3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate
PubChem CID103422815
Molecular FormulaC12H17F3N2O2S2
Molecular Weight342.41 g/mol
Exact Mass342.07
IUPAC Nameethyl 3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N(C)CCC(F)(F)F)c(SC)c1N
InChIInChI=1S/C12H17F3N2O2S2/c1-4-19-11(18)9-7(16)8(20-3)10(21-9)17(2)6-5-12(13,14)15/h4-6,16H2,1-3H3
InChIKeyIAUHLTMHWDJIJK-UHFFFAOYSA-N
XLogP3.62
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.62
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-propan-2-ylsulfonyl-5-pyrrolidin-1-ylthiophene-2-carboxylate
CID 2819891
Ethyl 4,5-bis(methylideneamino)-3-[methyl-(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate
CID 144284984
Methyl 3-amino-4-cyano-5-pyrrolidin-1-ylthiophene-2-carboxylate
CID 2819894
Methyl 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carboxylate
CID 103421858
Methyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate
CID 103422795
Ethyl 3-amino-4-methoxy-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate
CID 103422813
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-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate (CID 103422815) is ethyl 3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate is CCOC(=O)c1sc(N(C)CCC(F)(F)F)c(SC)c1N.
What is the InChIKey of ethyl 3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate?
The InChIKey is IAUHLTMHWDJIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2S2/c1-4-19-11(18)9-7(16)8(20-3)10(21-9)17(2)6-5-12(13,14)15/h4-6,16H2,1-3H3.
What are the key properties of ethyl 3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate?
ethyl 3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate has a molecular weight of 342.41 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 103422815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).