tert-butyl 3-amino-5-(2,4-difluorophenyl)thiophene-2-carboxylate

C15H15F2NO2S — CID 116687077

IUPACtert-butyl 3-amino-5-(2,4-difluorophenyl)thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1sc(-c2ccc(F)cc2F)cc1N
InChIInChI=1S/C15H15F2NO2S/c1-15(2,3)20-14(19)13-11(18)7-12(21-13)9-5-4-8(16)6-10(9)17/h4-7H,18H2,1-3H3
InChIKeyOWMUTXWNJYQMIC-UHFFFAOYSA-N
MW311.35 g/mol
LogP4.23
Rot. Bonds2

About tert-butyl 3-amino-5-(2,4-difluorophenyl)thiophene-2-carboxylate

tert-butyl 3-amino-5-(2,4-difluorophenyl)thiophene-2-carboxylate (PubChem CID 116687077) has the molecular formula C15H15F2NO2S and a molecular weight of 311.35 g/mol. Its IUPAC name is tert-butyl 3-amino-5-(2,4-difluorophenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-5-(2,4-difluorophenyl)thiophene-2-carboxylate
PubChem CID116687077
Molecular FormulaC15H15F2NO2S
Molecular Weight311.35 g/mol
Exact Mass311.08
IUPAC Nametert-butyl 3-amino-5-(2,4-difluorophenyl)thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1sc(-c2ccc(F)cc2F)cc1N
InChIInChI=1S/C15H15F2NO2S/c1-15(2,3)20-14(19)13-11(18)7-12(21-13)9-5-4-8(16)6-10(9)17/h4-7H,18H2,1-3H3
InChIKeyOWMUTXWNJYQMIC-UHFFFAOYSA-N
XLogP4.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-5-(2,4-difluorophenyl)thiophene-2-carboxylate?
The IUPAC name of tert-butyl 3-amino-5-(2,4-difluorophenyl)thiophene-2-carboxylate (CID 116687077) is tert-butyl 3-amino-5-(2,4-difluorophenyl)thiophene-2-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-5-(2,4-difluorophenyl)thiophene-2-carboxylate?
The canonical SMILES for tert-butyl 3-amino-5-(2,4-difluorophenyl)thiophene-2-carboxylate is CC(C)(C)OC(=O)c1sc(-c2ccc(F)cc2F)cc1N.
What is the InChIKey of tert-butyl 3-amino-5-(2,4-difluorophenyl)thiophene-2-carboxylate?
The InChIKey is OWMUTXWNJYQMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO2S/c1-15(2,3)20-14(19)13-11(18)7-12(21-13)9-5-4-8(16)6-10(9)17/h4-7H,18H2,1-3H3.
What are the key properties of tert-butyl 3-amino-5-(2,4-difluorophenyl)thiophene-2-carboxylate?
tert-butyl 3-amino-5-(2,4-difluorophenyl)thiophene-2-carboxylate has a molecular weight of 311.35 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-5-(2,4-difluorophenyl)thiophene-2-carboxylate is sourced from PubChem (CID 116687077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).