3-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylthiophene-2-carboxamide

C15H21NO2S — CID 55239731

IUPAC3-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylthiophene-2-carboxamide
SMILESCCCC(C)N(C)C(=O)c1sccc1C#CCCO
InChIInChI=1S/C15H21NO2S/c1-4-7-12(2)16(3)15(18)14-13(9-11-19-14)8-5-6-10-17/h9,11-12,17H,4,6-7,10H2,1-3H3
InChIKeyFIRWGNYJCXEBRI-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.74
Rot. Bonds5

About 3-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylthiophene-2-carboxamide

3-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylthiophene-2-carboxamide (PubChem CID 55239731) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylthiophene-2-carboxamide
PubChem CID55239731
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylthiophene-2-carboxamide
SMILESCCCC(C)N(C)C(=O)c1sccc1C#CCCO
InChIInChI=1S/C15H21NO2S/c1-4-7-12(2)16(3)15(18)14-13(9-11-19-14)8-5-6-10-17/h9,11-12,17H,4,6-7,10H2,1-3H3
InChIKeyFIRWGNYJCXEBRI-UHFFFAOYSA-N
XLogP2.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide
CID 60817182
3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide
CID 63960344
3-(3-aminoprop-1-ynyl)-N-butan-2-yl-N-methylthiophene-2-carboxamide
CID 63801444
3-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide
CID 63797586
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
N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide
CID 79386106
methyl 2-[[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-propan-2-ylamino]acetate
CID 63798418
methyl 3-pent-1-ynylthiophene-2-carboxylate
CID 121221011
methyl 2-[ethyl-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]acetate
CID 63798000
3-(4-hydroxybut-1-ynyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thiophene-2-carboxamide
CID 63796434
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide
CID 112663407

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylthiophene-2-carboxamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylthiophene-2-carboxamide (CID 55239731) is 3-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylthiophene-2-carboxamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylthiophene-2-carboxamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylthiophene-2-carboxamide is CCCC(C)N(C)C(=O)c1sccc1C#CCCO.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylthiophene-2-carboxamide?
The InChIKey is FIRWGNYJCXEBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-4-7-12(2)16(3)15(18)14-13(9-11-19-14)8-5-6-10-17/h9,11-12,17H,4,6-7,10H2,1-3H3.
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylthiophene-2-carboxamide?
3-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylthiophene-2-carboxamide has a molecular weight of 279.41 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylthiophene-2-carboxamide is sourced from PubChem (CID 55239731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).