N-(2,3-dimethylbutyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide

C15H21NO2S — CID 79696789

IUPACN-(2,3-dimethylbutyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
SMILESCC(C)C(C)CNC(=O)c1csc(C#CCCO)c1
InChIInChI=1S/C15H21NO2S/c1-11(2)12(3)9-16-15(18)13-8-14(19-10-13)6-4-5-7-17/h8,10-12,17H,5,7,9H2,1-3H3,(H,16,18)
InChIKeyRSLHFRRHQZCMLE-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.50
Rot. Bonds5

About N-(2,3-dimethylbutyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide

N-(2,3-dimethylbutyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide (PubChem CID 79696789) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is N-(2,3-dimethylbutyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylbutyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
PubChem CID79696789
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC NameN-(2,3-dimethylbutyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
SMILESCC(C)C(C)CNC(=O)c1csc(C#CCCO)c1
InChIInChI=1S/C15H21NO2S/c1-11(2)12(3)9-16-15(18)13-8-14(19-10-13)6-4-5-7-17/h8,10-12,17H,5,7,9H2,1-3H3,(H,16,18)
InChIKeyRSLHFRRHQZCMLE-UHFFFAOYSA-N
XLogP2.50
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.50
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-(4-hydroxybut-1-ynyl)-N-(3-methoxy-2-methylpropyl)thiophene-3-carboxamide
CID 79696362
5-(3-aminoprop-1-ynyl)-N-(2-methylpropyl)thiophene-3-carboxamide
CID 79696864
N-(3-fluoropropyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 114267123
N-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79696554
5-(4-hydroxybut-1-ynyl)-N-(3-methylsulfanylpropyl)thiophene-3-carboxamide
CID 79695901
5-(4-hydroxybut-1-ynyl)-N-[2-(methylsulfamoyl)ethyl]thiophene-3-carboxamide
CID 106342094
N-[4-(dimethylamino)butyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79696499
5-(4-hydroxybut-1-ynyl)-N-(4-methylhexan-2-yl)thiophene-3-carboxamide
CID 79695974
5-(4-hydroxybut-1-ynyl)-N-[(2-methylphenyl)methyl]thiophene-3-carboxamide
CID 79689878
N-(5-amino-5-oxopentyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 106240594
N-(cyclopentylmethyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79696333
5-(4-hydroxybut-1-ynyl)-N-(5,5,5-trifluoropentyl)thiophene-3-carboxamide
CID 115521794

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylbutyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide?
The IUPAC name of N-(2,3-dimethylbutyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide (CID 79696789) is N-(2,3-dimethylbutyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide.
What is the SMILES notation for N-(2,3-dimethylbutyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide?
The canonical SMILES for N-(2,3-dimethylbutyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide is CC(C)C(C)CNC(=O)c1csc(C#CCCO)c1.
What is the InChIKey of N-(2,3-dimethylbutyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide?
The InChIKey is RSLHFRRHQZCMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-11(2)12(3)9-16-15(18)13-8-14(19-10-13)6-4-5-7-17/h8,10-12,17H,5,7,9H2,1-3H3,(H,16,18).
What are the key properties of N-(2,3-dimethylbutyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide?
N-(2,3-dimethylbutyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide has a molecular weight of 279.41 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylbutyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide is sourced from PubChem (CID 79696789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).