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

C11H15F3N2O2S2 — CID 103422835

IUPACmethyl 3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N(C)CCC(F)(F)F)c(SC)c1N
InChIInChI=1S/C11H15F3N2O2S2/c1-16(5-4-11(12,13)14)9-7(19-3)6(15)8(20-9)10(17)18-2/h4-5,15H2,1-3H3
InChIKeyYVMKBAUCUUSVTQ-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.23
Rot. Bonds5

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

methyl 3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate (PubChem CID 103422835) has the molecular formula C11H15F3N2O2S2 and a molecular weight of 328.38 g/mol. Its IUPAC name is methyl 3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate
PubChem CID103422835
Molecular FormulaC11H15F3N2O2S2
Molecular Weight328.38 g/mol
Exact Mass328.05
IUPAC Namemethyl 3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N(C)CCC(F)(F)F)c(SC)c1N
InChIInChI=1S/C11H15F3N2O2S2/c1-16(5-4-11(12,13)14)9-7(19-3)6(15)8(20-9)10(17)18-2/h4-5,15H2,1-3H3
InChIKeyYVMKBAUCUUSVTQ-UHFFFAOYSA-N
XLogP3.23
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.23
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
Methyl 3-amino-4-propan-2-ylsulfonyl-5-pyrrolidin-1-ylthiophene-2-carboxylate
CID 2819891
Methyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate
CID 2806406
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-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 methyl 3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate (CID 103422835) is methyl 3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate is COC(=O)c1sc(N(C)CCC(F)(F)F)c(SC)c1N.
What is the InChIKey of methyl 3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate?
The InChIKey is YVMKBAUCUUSVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2S2/c1-16(5-4-11(12,13)14)9-7(19-3)6(15)8(20-9)10(17)18-2/h4-5,15H2,1-3H3.
What are the key properties of methyl 3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate?
methyl 3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate has a molecular weight of 328.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 103422835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).