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

C11H14F3N3O3S — CID 103422830

IUPACmethyl 3-amino-4-carbamoyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N(C)CCC(F)(F)F)c(C(N)=O)c1N
InChIInChI=1S/C11H14F3N3O3S/c1-17(4-3-11(12,13)14)9-5(8(16)18)6(15)7(21-9)10(19)20-2/h3-4,15H2,1-2H3,(H2,16,18)
InChIKeyRJOXNKPCUFZNJN-UHFFFAOYSA-N
MW325.31 g/mol
LogP1.60
Rot. Bonds5

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

methyl 3-amino-4-carbamoyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate (PubChem CID 103422830) has the molecular formula C11H14F3N3O3S and a molecular weight of 325.31 g/mol. Its IUPAC name is methyl 3-amino-4-carbamoyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-carbamoyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate
PubChem CID103422830
Molecular FormulaC11H14F3N3O3S
Molecular Weight325.31 g/mol
Exact Mass325.07
IUPAC Namemethyl 3-amino-4-carbamoyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N(C)CCC(F)(F)F)c(C(N)=O)c1N
InChIInChI=1S/C11H14F3N3O3S/c1-17(4-3-11(12,13)14)9-5(8(16)18)6(15)7(21-9)10(19)20-2/h3-4,15H2,1-2H3,(H2,16,18)
InChIKeyRJOXNKPCUFZNJN-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
Ethyl 5-(diethylcarbamoyl)-2-(methoxycarbonylamino)-4-methylthiophene-3-carboxylate
CID 874190
5-[Diethylamino(oxo)methyl]-4-methyl-2-(1-oxopentylamino)-3-thiophenecarboxylic acid methyl ester
CID 1744577
Methyl 5-(dimethylcarbamoyl)-2-[(methoxycarbonyl)amino]-4-methylthiophene-3-carboxylate
CID 5059458
Dimethyl 3-methyl-5-[(trifluoroacetyl)amino]thiophene-2,4-dicarboxylate
CID 614150
Methyl 2-amino-5-((dimethylamino)carbonyl)-4-methyl-3-thiophenecarboxylate
CID 607757
Diethyl 3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2,4-dicarboxylate
CID 611004
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
2-Ethyl 4-methyl 3-methyl-5-[(trifluoroacetyl)amino]-2,4-thiophenedicarboxylate
CID 675826
Methyl 3-amino-4-cyano-5-morpholin-4-ylthiophene-2-carboxylate
CID 2819883

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-carbamoyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-carbamoyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate (CID 103422830) is methyl 3-amino-4-carbamoyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-carbamoyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-carbamoyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate is COC(=O)c1sc(N(C)CCC(F)(F)F)c(C(N)=O)c1N.
What is the InChIKey of methyl 3-amino-4-carbamoyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate?
The InChIKey is RJOXNKPCUFZNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3S/c1-17(4-3-11(12,13)14)9-5(8(16)18)6(15)7(21-9)10(19)20-2/h3-4,15H2,1-2H3,(H2,16,18).
What are the key properties of methyl 3-amino-4-carbamoyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate?
methyl 3-amino-4-carbamoyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-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 3-amino-4-carbamoyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 103422830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).