3-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide

C13H17NO2S — CID 63797586

IUPAC3-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide
SMILESCC(C)CNC(=O)c1sccc1C#CCCO
InChIInChI=1S/C13H17NO2S/c1-10(2)9-14-13(16)12-11(6-8-17-12)5-3-4-7-15/h6,8,10,15H,4,7,9H2,1-2H3,(H,14,16)
InChIKeyNLIBKUBJUQTRIQ-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.87
Rot. Bonds4

About 3-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide

3-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide (PubChem CID 63797586) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide
PubChem CID63797586
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide
SMILESCC(C)CNC(=O)c1sccc1C#CCCO
InChIInChI=1S/C13H17NO2S/c1-10(2)9-14-13(16)12-11(6-8-17-12)5-3-4-7-15/h6,8,10,15H,4,7,9H2,1-2H3,(H,14,16)
InChIKeyNLIBKUBJUQTRIQ-UHFFFAOYSA-N
XLogP1.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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

3-(4-hydroxybut-1-ynyl)-N-(2-methylbutyl)thiophene-2-carboxamide
CID 63797666
3-(4-hydroxybut-1-ynyl)-N-(4-methylpentyl)thiophene-2-carboxamide
CID 63797508
3-(4-hydroxybut-1-ynyl)-N-[(1-methylcyclopropyl)methyl]thiophene-2-carboxamide
CID 114101672
3-(4-hydroxybut-1-ynyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thiophene-2-carboxamide
CID 79360345
N-[2-(dimethylamino)propyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63796281
3-(4-hydroxybut-1-ynyl)-N-(1-thiophen-2-ylethyl)thiophene-2-carboxamide
CID 63796920
N-[4-(dimethylamino)butyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 63796452
N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 106346941
3-(4-hydroxybut-1-ynyl)-N-(3-methyl-1,2-oxazol-5-yl)thiophene-2-carboxamide
CID 55239540
3-(3-aminoprop-1-ynyl)-N-(2-methylsulfinylpropyl)thiophene-2-carboxamide
CID 113484459
3-(4-hydroxybut-1-ynyl)-N-[2-(1,3-thiazol-2-yl)ethyl]thiophene-2-carboxamide
CID 63797533
N-[2-(ethylsulfamoyl)ethyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 106342103

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide (CID 63797586) is 3-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide is CC(C)CNC(=O)c1sccc1C#CCCO.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide?
The InChIKey is NLIBKUBJUQTRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-10(2)9-14-13(16)12-11(6-8-17-12)5-3-4-7-15/h6,8,10,15H,4,7,9H2,1-2H3,(H,14,16).
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide?
3-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide has a molecular weight of 251.35 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide is sourced from PubChem (CID 63797586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).