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

C13H17NO2S — CID 61167472

IUPACN-(2,2-dimethylpropyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
SMILESCC(C)(C)CNC(=O)c1ccc(C#CCO)s1
InChIInChI=1S/C13H17NO2S/c1-13(2,3)9-14-12(16)11-7-6-10(17-11)5-4-8-15/h6-7,15H,8-9H2,1-3H3,(H,14,16)
InChIKeyPKAHTBQAGMWPDT-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.87
Rot. Bonds2

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

N-(2,2-dimethylpropyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide (PubChem CID 61167472) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
PubChem CID61167472
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC NameN-(2,2-dimethylpropyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
SMILESCC(C)(C)CNC(=O)c1ccc(C#CCO)s1
InChIInChI=1S/C13H17NO2S/c1-13(2,3)9-14-12(16)11-7-6-10(17-11)5-4-8-15/h6-7,15H,8-9H2,1-3H3,(H,14,16)
InChIKeyPKAHTBQAGMWPDT-UHFFFAOYSA-N
XLogP1.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.87
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-[3-(methanesulfonamido)propyl]thiophene-2-carboxamide
CID 106342057
N-[3-(diethylamino)propyl]-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 61075095
5-(3-hydroxyprop-1-ynyl)-N-[(4-methylcyclohexyl)methyl]thiophene-2-carboxamide
CID 63244465
5-(3-hydroxyprop-1-ynyl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide
CID 62842091
5-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-3-ylmethyl)thiophene-2-carboxamide
CID 81178058
5-(3-hydroxyprop-1-ynyl)-N-(5-methyl-2-pyridinyl)thiophene-2-carboxamide
CID 61076351
N-(4-ethylcyclohexyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 61468370
N-(2-bicyclo[2.2.1]heptanylmethyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63684649
N-[2-(dimethylamino)phenyl]-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 106760628
N-(1-cyclohexylethyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 62406371
N-(2,6-dimethylpiperidin-1-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 83022785
N-(4-chloro-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 61076895

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide?
The IUPAC name of N-(2,2-dimethylpropyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide (CID 61167472) is N-(2,2-dimethylpropyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide is CC(C)(C)CNC(=O)c1ccc(C#CCO)s1.
What is the InChIKey of N-(2,2-dimethylpropyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide?
The InChIKey is PKAHTBQAGMWPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-13(2,3)9-14-12(16)11-7-6-10(17-11)5-4-8-15/h6-7,15H,8-9H2,1-3H3,(H,14,16).
What are the key properties of N-(2,2-dimethylpropyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide?
N-(2,2-dimethylpropyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide has a molecular weight of 251.35 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide is sourced from PubChem (CID 61167472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).