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

C13H17F3N2O2S — CID 103422821

IUPACmethyl 3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N(C)CCC(F)(F)F)c(C2CC2)c1N
InChIInChI=1S/C13H17F3N2O2S/c1-18(6-5-13(14,15)16)11-8(7-3-4-7)9(17)10(21-11)12(19)20-2/h7H,3-6,17H2,1-2H3
InChIKeyUMNVMFAYQIJYIN-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.38
Rot. Bonds5

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

methyl 3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate (PubChem CID 103422821) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is methyl 3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate
PubChem CID103422821
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Namemethyl 3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N(C)CCC(F)(F)F)c(C2CC2)c1N
InChIInChI=1S/C13H17F3N2O2S/c1-18(6-5-13(14,15)16)11-8(7-3-4-7)9(17)10(21-11)12(19)20-2/h7H,3-6,17H2,1-2H3
InChIKeyUMNVMFAYQIJYIN-UHFFFAOYSA-N
XLogP3.38
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate (CID 103422821) is methyl 3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate is COC(=O)c1sc(N(C)CCC(F)(F)F)c(C2CC2)c1N.
What is the InChIKey of methyl 3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate?
The InChIKey is UMNVMFAYQIJYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-18(6-5-13(14,15)16)11-8(7-3-4-7)9(17)10(21-11)12(19)20-2/h7H,3-6,17H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate?
methyl 3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate has a molecular weight of 322.35 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 103422821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).