N-(2,5-dimethylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide

C16H15NO2S — CID 79696672

IUPACN-(2,5-dimethylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
SMILESCc1ccc(C)c(NC(=O)c2csc(C#CCO)c2)c1
InChIInChI=1S/C16H15NO2S/c1-11-5-6-12(2)15(8-11)17-16(19)13-9-14(20-10-13)4-3-7-18/h5-6,8-10,18H,7H2,1-2H3,(H,17,19)
InChIKeyGBZSNBUYLPDOBY-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.96
Rot. Bonds2

About N-(2,5-dimethylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide

N-(2,5-dimethylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide (PubChem CID 79696672) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
PubChem CID79696672
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC NameN-(2,5-dimethylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
SMILESCc1ccc(C)c(NC(=O)c2csc(C#CCO)c2)c1
InChIInChI=1S/C16H15NO2S/c1-11-5-6-12(2)15(8-11)17-16(19)13-9-14(20-10-13)4-3-7-18/h5-6,8-10,18H,7H2,1-2H3,(H,17,19)
InChIKeyGBZSNBUYLPDOBY-UHFFFAOYSA-N
XLogP2.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.96
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)-N-(2,4,6-trimethylphenyl)thiophene-3-carboxamide
CID 79692226
N-(2-chloro-5-methylphenyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 107629697
5-(3-hydroxyprop-1-ynyl)-N-(2,3,4-trifluorophenyl)thiophene-3-carboxamide
CID 79692399
N-(2,4-difluorophenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79696601
N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-4-methylbenzamide
CID 60805079
5-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylthiophene-3-carboxamide
CID 107589617
N-(4-fluorophenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79696600
5-(3-hydroxyprop-1-ynyl)-N-pentan-3-ylthiophene-3-carboxamide
CID 79694004
N-(3-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79695922
5-(3-aminoprop-1-ynyl)-N-(3,4-dimethylphenyl)thiophene-3-carboxamide
CID 79695981
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 114389024
N-(3,4-dichlorophenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79693097

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide?
The IUPAC name of N-(2,5-dimethylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide (CID 79696672) is N-(2,5-dimethylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide is Cc1ccc(C)c(NC(=O)c2csc(C#CCO)c2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide?
The InChIKey is GBZSNBUYLPDOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-11-5-6-12(2)15(8-11)17-16(19)13-9-14(20-10-13)4-3-7-18/h5-6,8-10,18H,7H2,1-2H3,(H,17,19).
What are the key properties of N-(2,5-dimethylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide?
N-(2,5-dimethylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide has a molecular weight of 285.37 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide is sourced from PubChem (CID 79696672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).