3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide

C15H21NO2S — CID 63960344

IUPAC3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide
SMILESCCC(C)(C)N(C)C(=O)c1sccc1C#CCCO
InChIInChI=1S/C15H21NO2S/c1-5-15(2,3)16(4)14(18)13-12(9-11-19-13)8-6-7-10-17/h9,11,17H,5,7,10H2,1-4H3
InChIKeyVWRXWERMYQBLOX-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.74
Rot. Bonds4

About 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide

3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide (PubChem CID 63960344) 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-(2-methylbutan-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide
PubChem CID63960344
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide
SMILESCCC(C)(C)N(C)C(=O)c1sccc1C#CCCO
InChIInChI=1S/C15H21NO2S/c1-5-15(2,3)16(4)14(18)13-12(9-11-19-13)8-6-7-10-17/h9,11,17H,5,7,10H2,1-4H3
InChIKeyVWRXWERMYQBLOX-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

3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide
CID 63960346
N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide
CID 79386106
2-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)benzamide
CID 63960510
3-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylthiophene-2-carboxamide
CID 55239731
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide
CID 63960348
methyl 2-[ethyl-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]acetate
CID 63798000
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-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thiophene-2-carboxamide
CID 63796434
N-[4-(dimethylamino)butyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 63796452
3-(4-hydroxybut-1-ynyl)-N-(4-methylpentyl)thiophene-2-carboxamide
CID 63797508
methyl 2-[[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-propan-2-ylamino]acetate
CID 63798418

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide (CID 63960344) is 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide is CCC(C)(C)N(C)C(=O)c1sccc1C#CCCO.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide?
The InChIKey is VWRXWERMYQBLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-5-15(2,3)16(4)14(18)13-12(9-11-19-13)8-6-7-10-17/h9,11,17H,5,7,10H2,1-4H3.
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide?
3-(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 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 63960344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).