5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide

C15H21NO2S — CID 63960348

IUPAC5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide
SMILESCCC(C)(C)N(C)C(=O)c1ccc(C#CCCO)s1
InChIInChI=1S/C15H21NO2S/c1-5-15(2,3)16(4)14(18)13-10-9-12(19-13)8-6-7-11-17/h9-10,17H,5,7,11H2,1-4H3
InChIKeyZZQARVVZWQKIMH-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.74
Rot. Bonds4

About 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide

5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide (PubChem CID 63960348) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide
PubChem CID63960348
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide
SMILESCCC(C)(C)N(C)C(=O)c1ccc(C#CCCO)s1
InChIInChI=1S/C15H21NO2S/c1-5-15(2,3)16(4)14(18)13-10-9-12(19-13)8-6-7-11-17/h9-10,17H,5,7,11H2,1-4H3
InChIKeyZZQARVVZWQKIMH-UHFFFAOYSA-N
XLogP2.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

N,N-diethyl-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 61075799
5-(3-aminoprop-1-ynyl)-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylthiophene-2-carboxamide
CID 113476135
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)thiophene-2-carboxamide
CID 112663411
N-[3-(dimethylamino)propyl]-5-(4-hydroxybut-1-ynyl)-N-methylthiophene-2-carboxamide
CID 63699675
3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide
CID 63960344
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)thiophene-2-carboxamide
CID 61074743
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide
CID 115986830
2-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)benzamide
CID 63960510
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-propan-2-yloxyethyl)thiophene-2-carboxamide
CID 81062640
N-[2-(dimethylsulfamoyl)ethyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 106342113
N-[2-(diethylamino)ethyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 61075989
5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylthiophene-2-carboxamide
CID 64517744

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide (CID 63960348) is 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide is CCC(C)(C)N(C)C(=O)c1ccc(C#CCCO)s1.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide?
The InChIKey is ZZQARVVZWQKIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-5-15(2,3)16(4)14(18)13-10-9-12(19-13)8-6-7-11-17/h9-10,17H,5,7,11H2,1-4H3.
What are the key properties of 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide?
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide has a molecular weight of 279.41 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 63960348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).