5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide

C13H14F3NO3S — CID 79977680

IUPAC5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide
SMILESCc1cc(C(=O)NCCOCC(F)(F)F)sc1C#CCO
InChIInChI=1S/C13H14F3NO3S/c1-9-7-11(21-10(9)3-2-5-18)12(19)17-4-6-20-8-13(14,15)16/h7,18H,4-6,8H2,1H3,(H,17,19)
InChIKeyHQZHYAZAAKJUQB-UHFFFAOYSA-N
MW321.32 g/mol
LogP1.71
Rot. Bonds5

About 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide

5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide (PubChem CID 79977680) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide
PubChem CID79977680
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Name5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide
SMILESCc1cc(C(=O)NCCOCC(F)(F)F)sc1C#CCO
InChIInChI=1S/C13H14F3NO3S/c1-9-7-11(21-10(9)3-2-5-18)12(19)17-4-6-20-8-13(14,15)16/h7,18H,4-6,8H2,1H3,(H,17,19)
InChIKeyHQZHYAZAAKJUQB-UHFFFAOYSA-N
XLogP1.71
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide (CID 79977680) is 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide is Cc1cc(C(=O)NCCOCC(F)(F)F)sc1C#CCO.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide?
The InChIKey is HQZHYAZAAKJUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c1-9-7-11(21-10(9)3-2-5-18)12(19)17-4-6-20-8-13(14,15)16/h7,18H,4-6,8H2,1H3,(H,17,19).
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide?
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide has a molecular weight of 321.32 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 79977680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).