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

C16H15NO2S — CID 63797784

IUPACN-(3,5-dimethylphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2sccc2C#CCO)c1
InChIInChI=1S/C16H15NO2S/c1-11-8-12(2)10-14(9-11)17-16(19)15-13(4-3-6-18)5-7-20-15/h5,7-10,18H,6H2,1-2H3,(H,17,19)
InChIKeyVEKRDMPPZYTXLF-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.96
Rot. Bonds2

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

N-(3,5-dimethylphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide (PubChem CID 63797784) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
PubChem CID63797784
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC NameN-(3,5-dimethylphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2sccc2C#CCO)c1
InChIInChI=1S/C16H15NO2S/c1-11-8-12(2)10-14(9-11)17-16(19)15-13(4-3-6-18)5-7-20-15/h5,7-10,18H,6H2,1-2H3,(H,17,19)
InChIKeyVEKRDMPPZYTXLF-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

N-(3-fluoro-5-methylphenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 79046243
N-(3-bromo-5-methoxyphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 82860760
3-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide
CID 63798682
N-(4-carbamoylphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63797944
N-(5-chloro-2-methylphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63798145
N-(3-cyanophenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63798841
3-(3-hydroxyprop-1-ynyl)-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide
CID 63797609
N-(3-chloro-4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63797802
N-(4-fluoro-3-methoxyphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 114840609
N-(3,5-difluorophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 63796739
3-(3-hydroxyprop-1-ynyl)-N-(3-methyl-4-pyridinyl)thiophene-2-carboxamide
CID 63798029
3-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide
CID 107642800

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide (CID 63797784) is N-(3,5-dimethylphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide is Cc1cc(C)cc(NC(=O)c2sccc2C#CCO)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide?
The InChIKey is VEKRDMPPZYTXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-11-8-12(2)10-14(9-11)17-16(19)15-13(4-3-6-18)5-7-20-15/h5,7-10,18H,6H2,1-2H3,(H,17,19).
What are the key properties of N-(3,5-dimethylphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide?
N-(3,5-dimethylphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-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-(3,5-dimethylphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide is sourced from PubChem (CID 63797784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).