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

C11H12F3N3O2S — CID 103422795

IUPACmethyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N(C)CCC(F)(F)F)c(C#N)c1N
InChIInChI=1S/C11H12F3N3O2S/c1-17(4-3-11(12,13)14)9-6(5-15)7(16)8(20-9)10(18)19-2/h3-4,16H2,1-2H3
InChIKeyVXVVNSHEGCXTEO-UHFFFAOYSA-N
MW307.30 g/mol
LogP2.38
Rot. Bonds4

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

methyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate (PubChem CID 103422795) has the molecular formula C11H12F3N3O2S and a molecular weight of 307.30 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate
PubChem CID103422795
Molecular FormulaC11H12F3N3O2S
Molecular Weight307.30 g/mol
Exact Mass307.06
IUPAC Namemethyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N(C)CCC(F)(F)F)c(C#N)c1N
InChIInChI=1S/C11H12F3N3O2S/c1-17(4-3-11(12,13)14)9-6(5-15)7(16)8(20-9)10(18)19-2/h3-4,16H2,1-2H3
InChIKeyVXVVNSHEGCXTEO-UHFFFAOYSA-N
XLogP2.38
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 52.38
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
Methyl 3-amino-4-cyano-5-pyrrolidin-1-ylthiophene-2-carboxylate
CID 2819894
Methyl 4,5-dicyano-2-(dimethylamino)thiophene-3-carboxylate
CID 121215782
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
Methyl 3-amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate
CID 103422835

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate (CID 103422795) is methyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate is COC(=O)c1sc(N(C)CCC(F)(F)F)c(C#N)c1N.
What is the InChIKey of methyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate?
The InChIKey is VXVVNSHEGCXTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2S/c1-17(4-3-11(12,13)14)9-6(5-15)7(16)8(20-9)10(18)19-2/h3-4,16H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate?
methyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate has a molecular weight of 307.30 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 103422795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).