N-(2,2-difluoroethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide

C11H11F2NO2S — CID 113303985

IUPACN-(2,2-difluoroethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NCC(F)F)sc1C#CCO
InChIInChI=1S/C11H11F2NO2S/c1-7-5-9(11(16)14-6-10(12)13)17-8(7)3-2-4-15/h5,10,15H,4,6H2,1H3,(H,14,16)
InChIKeyGXSMAMMATJLCOB-UHFFFAOYSA-N
MW259.28 g/mol
LogP1.40
Rot. Bonds3

About N-(2,2-difluoroethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide

N-(2,2-difluoroethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide (PubChem CID 113303985) has the molecular formula C11H11F2NO2S and a molecular weight of 259.28 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
PubChem CID113303985
Molecular FormulaC11H11F2NO2S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC NameN-(2,2-difluoroethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NCC(F)F)sc1C#CCO
InChIInChI=1S/C11H11F2NO2S/c1-7-5-9(11(16)14-6-10(12)13)17-8(7)3-2-4-15/h5,10,15H,4,6H2,1H3,(H,14,16)
InChIKeyGXSMAMMATJLCOB-UHFFFAOYSA-N
XLogP1.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-hydroxyprop-1-ynyl)-4-methyl-N-propylthiophene-2-carboxamide
CID 79982122
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(3-methylbutyl)thiophene-2-carboxamide
CID 79981758
N-[2-(dimethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79981469
N-[2-(ethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79982217
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(5,5,5-trifluoropentyl)thiophene-2-carboxamide
CID 115521791
N-(5-amino-5-oxopentyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 106240566
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(1-methylcyclopentyl)methyl]thiophene-2-carboxamide
CID 79990358
N-(3,5-difluorophenyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79976218
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide
CID 79977680
ethyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate
CID 79981948
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(4-methylcyclohexyl)methyl]thiophene-2-carboxamide
CID 79977534
N-[(5-bromothiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79989768

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide (CID 113303985) is N-(2,2-difluoroethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide is Cc1cc(C(=O)NCC(F)F)sc1C#CCO.
What is the InChIKey of N-(2,2-difluoroethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
The InChIKey is GXSMAMMATJLCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO2S/c1-7-5-9(11(16)14-6-10(12)13)17-8(7)3-2-4-15/h5,10,15H,4,6H2,1H3,(H,14,16).
What are the key properties of N-(2,2-difluoroethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
N-(2,2-difluoroethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide has a molecular weight of 259.28 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 113303985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).