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

C11H14F3N3O3S — CID 103422829

IUPACmethyl 4-amino-5-carbamoyl-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(N(C)CCC(F)(F)F)sc(C(N)=O)c1N
InChIInChI=1S/C11H14F3N3O3S/c1-17(4-3-11(12,13)14)9-5(10(19)20-2)6(15)7(21-9)8(16)18/h3-4,15H2,1-2H3,(H2,16,18)
InChIKeyTXKTXLRJVMYQFH-UHFFFAOYSA-N
MW325.31 g/mol
LogP1.60
Rot. Bonds5

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

methyl 4-amino-5-carbamoyl-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxylate (PubChem CID 103422829) has the molecular formula C11H14F3N3O3S and a molecular weight of 325.31 g/mol. Its IUPAC name is methyl 4-amino-5-carbamoyl-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-carbamoyl-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxylate
PubChem CID103422829
Molecular FormulaC11H14F3N3O3S
Molecular Weight325.31 g/mol
Exact Mass325.07
IUPAC Namemethyl 4-amino-5-carbamoyl-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(N(C)CCC(F)(F)F)sc(C(N)=O)c1N
InChIInChI=1S/C11H14F3N3O3S/c1-17(4-3-11(12,13)14)9-5(10(19)20-2)6(15)7(21-9)8(16)18/h3-4,15H2,1-2H3,(H2,16,18)
InChIKeyTXKTXLRJVMYQFH-UHFFFAOYSA-N
XLogP1.60
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 3-amino-4-cyano-5-(piperidin-1-yl)thiophene-2-carboxylate
CID 2819895
5-[Diethylamino(oxo)methyl]-4-methyl-2-(1-oxopentylamino)-3-thiophenecarboxylic acid methyl ester
CID 1744577
Dimethyl 3-methyl-5-[(trifluoroacetyl)amino]thiophene-2,4-dicarboxylate
CID 614150
Ethyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate
CID 2512472
Methyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate
CID 2806406
Ethyl 5-(diethylcarbamoyl)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylthiophene-3-carboxylate
CID 1754559
Methyl 3-amino-4-cyano-5-morpholin-4-ylthiophene-2-carboxylate
CID 2819883
Methyl 2-(acetylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 829011
Dimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-2,4-dicarboxylate
CID 3252417
Methyl 3-amino-4-cyano-5-pyrrolidin-1-ylthiophene-2-carboxylate
CID 2819894
Dimethyl 3-amino-5-(prop-2-enylamino)thiophene-2,4-dicarboxylate
CID 2806405
Methyl 4-ethyl-5-methyl-2-[(trifluoroacetyl)amino]-3-thiophenecarboxylate
CID 679027

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-carbamoyl-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-5-carbamoyl-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxylate (CID 103422829) is methyl 4-amino-5-carbamoyl-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-5-carbamoyl-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-5-carbamoyl-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxylate is COC(=O)c1c(N(C)CCC(F)(F)F)sc(C(N)=O)c1N.
What is the InChIKey of methyl 4-amino-5-carbamoyl-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxylate?
The InChIKey is TXKTXLRJVMYQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3S/c1-17(4-3-11(12,13)14)9-5(10(19)20-2)6(15)7(21-9)8(16)18/h3-4,15H2,1-2H3,(H2,16,18).
What are the key properties of methyl 4-amino-5-carbamoyl-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxylate?
methyl 4-amino-5-carbamoyl-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxylate has a molecular weight of 325.31 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-carbamoyl-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 103422829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).