3-(difluoromethylsulfanyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide

C12H17F2NO2S2 — CID 111596254

IUPAC3-(difluoromethylsulfanyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide
SMILESCCN(CC(C)(C)O)C(=O)c1sccc1SC(F)F
InChIInChI=1S/C12H17F2NO2S2/c1-4-15(7-12(2,3)17)10(16)9-8(5-6-18-9)19-11(13)14/h5-6,11,17H,4,7H2,1-3H3
InChIKeyFXWSMHPJUXTKFB-UHFFFAOYSA-N
MW309.40 g/mol
LogP3.30
Rot. Bonds6

About 3-(difluoromethylsulfanyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide

3-(difluoromethylsulfanyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide (PubChem CID 111596254) has the molecular formula C12H17F2NO2S2 and a molecular weight of 309.40 g/mol. Its IUPAC name is 3-(difluoromethylsulfanyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(difluoromethylsulfanyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide
PubChem CID111596254
Molecular FormulaC12H17F2NO2S2
Molecular Weight309.40 g/mol
Exact Mass309.07
IUPAC Name3-(difluoromethylsulfanyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide
SMILESCCN(CC(C)(C)O)C(=O)c1sccc1SC(F)F
InChIInChI=1S/C12H17F2NO2S2/c1-4-15(7-12(2,3)17)10(16)9-8(5-6-18-9)19-11(13)14/h5-6,11,17H,4,7H2,1-3H3
InChIKeyFXWSMHPJUXTKFB-UHFFFAOYSA-N
XLogP3.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethylsulfanyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide?
The IUPAC name of 3-(difluoromethylsulfanyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide (CID 111596254) is 3-(difluoromethylsulfanyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(difluoromethylsulfanyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide?
The canonical SMILES for 3-(difluoromethylsulfanyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide is CCN(CC(C)(C)O)C(=O)c1sccc1SC(F)F.
What is the InChIKey of 3-(difluoromethylsulfanyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide?
The InChIKey is FXWSMHPJUXTKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2S2/c1-4-15(7-12(2,3)17)10(16)9-8(5-6-18-9)19-11(13)14/h5-6,11,17H,4,7H2,1-3H3.
What are the key properties of 3-(difluoromethylsulfanyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide?
3-(difluoromethylsulfanyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide has a molecular weight of 309.40 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylsulfanyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide is sourced from PubChem (CID 111596254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).