5-(3-hydroxyprop-1-ynyl)-N-(2,4,6-trimethylphenyl)thiophene-3-carboxamide

C17H17NO2S — CID 79692226

IUPAC5-(3-hydroxyprop-1-ynyl)-N-(2,4,6-trimethylphenyl)thiophene-3-carboxamide
SMILESCc1cc(C)c(NC(=O)c2csc(C#CCO)c2)c(C)c1
InChIInChI=1S/C17H17NO2S/c1-11-7-12(2)16(13(3)8-11)18-17(20)14-9-15(21-10-14)5-4-6-19/h7-10,19H,6H2,1-3H3,(H,18,20)
InChIKeySMSZVQPDANSJTB-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.27
Rot. Bonds2

About 5-(3-hydroxyprop-1-ynyl)-N-(2,4,6-trimethylphenyl)thiophene-3-carboxamide

5-(3-hydroxyprop-1-ynyl)-N-(2,4,6-trimethylphenyl)thiophene-3-carboxamide (PubChem CID 79692226) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-N-(2,4,6-trimethylphenyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-N-(2,4,6-trimethylphenyl)thiophene-3-carboxamide
PubChem CID79692226
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name5-(3-hydroxyprop-1-ynyl)-N-(2,4,6-trimethylphenyl)thiophene-3-carboxamide
SMILESCc1cc(C)c(NC(=O)c2csc(C#CCO)c2)c(C)c1
InChIInChI=1S/C17H17NO2S/c1-11-7-12(2)16(13(3)8-11)18-17(20)14-9-15(21-10-14)5-4-6-19/h7-10,19H,6H2,1-3H3,(H,18,20)
InChIKeySMSZVQPDANSJTB-UHFFFAOYSA-N
XLogP3.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.27
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-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
5-bromo-N-(2,4,6-trimethylphenyl)thiophene-3-carboxamide
CID 43424527
N-(3-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79695922
5-(3-hydroxyprop-1-ynyl)-N-(2,3,4-trifluorophenyl)thiophene-3-carboxamide
CID 79692399
5-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-3-carboxamide
CID 79696851
5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylphenyl)thiophene-3-carboxamide
CID 79693003
5-(3-hydroxyprop-1-ynyl)-N-[(3-methylcyclopentyl)methyl]thiophene-3-carboxamide
CID 107414953
N-(2,4-difluorophenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79696601
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 106376136
5-(3-hydroxyprop-1-ynyl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
CID 79693657

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-N-(2,4,6-trimethylphenyl)thiophene-3-carboxamide?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-N-(2,4,6-trimethylphenyl)thiophene-3-carboxamide (CID 79692226) is 5-(3-hydroxyprop-1-ynyl)-N-(2,4,6-trimethylphenyl)thiophene-3-carboxamide.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-N-(2,4,6-trimethylphenyl)thiophene-3-carboxamide?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-N-(2,4,6-trimethylphenyl)thiophene-3-carboxamide is Cc1cc(C)c(NC(=O)c2csc(C#CCO)c2)c(C)c1.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-N-(2,4,6-trimethylphenyl)thiophene-3-carboxamide?
The InChIKey is SMSZVQPDANSJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-11-7-12(2)16(13(3)8-11)18-17(20)14-9-15(21-10-14)5-4-6-19/h7-10,19H,6H2,1-3H3,(H,18,20).
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-N-(2,4,6-trimethylphenyl)thiophene-3-carboxamide?
5-(3-hydroxyprop-1-ynyl)-N-(2,4,6-trimethylphenyl)thiophene-3-carboxamide has a molecular weight of 299.40 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-ynyl)-N-(2,4,6-trimethylphenyl)thiophene-3-carboxamide is sourced from PubChem (CID 79692226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).