5-(4-hydroxybut-1-ynyl)-N,4-dimethyl-N-(3-methylbutan-2-yl)thiophene-2-carboxamide

C16H23NO2S — CID 79981401

IUPAC5-(4-hydroxybut-1-ynyl)-N,4-dimethyl-N-(3-methylbutan-2-yl)thiophene-2-carboxamide
SMILESCc1cc(C(=O)N(C)C(C)C(C)C)sc1C#CCCO
InChIInChI=1S/C16H23NO2S/c1-11(2)13(4)17(5)16(19)15-10-12(3)14(20-15)8-6-7-9-18/h10-11,13,18H,7,9H2,1-5H3
InChIKeyDQHZXYMBRTTZPF-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.91
Rot. Bonds4

About 5-(4-hydroxybut-1-ynyl)-N,4-dimethyl-N-(3-methylbutan-2-yl)thiophene-2-carboxamide

5-(4-hydroxybut-1-ynyl)-N,4-dimethyl-N-(3-methylbutan-2-yl)thiophene-2-carboxamide (PubChem CID 79981401) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-N,4-dimethyl-N-(3-methylbutan-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-N,4-dimethyl-N-(3-methylbutan-2-yl)thiophene-2-carboxamide
PubChem CID79981401
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name5-(4-hydroxybut-1-ynyl)-N,4-dimethyl-N-(3-methylbutan-2-yl)thiophene-2-carboxamide
SMILESCc1cc(C(=O)N(C)C(C)C(C)C)sc1C#CCCO
InChIInChI=1S/C16H23NO2S/c1-11(2)13(4)17(5)16(19)15-10-12(3)14(20-15)8-6-7-9-18/h10-11,13,18H,7,9H2,1-5H3
InChIKeyDQHZXYMBRTTZPF-UHFFFAOYSA-N
XLogP2.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.91
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

5-(4-hydroxybut-1-ynyl)-N,4-dimethyl-N-propylthiophene-2-carboxamide
CID 79981780
N-[2-(dimethylamino)-2-oxoethyl]-5-(4-hydroxybut-1-ynyl)-N,4-dimethylthiophene-2-carboxamide
CID 79976918
N,N-bis(cyanomethyl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79981908
N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 106346955
N-(2-amino-2-oxoethyl)-N-ethyl-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 103103815
5-(4-hydroxybut-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzamide
CID 65311375
N-ethyl-5-(4-hydroxybut-1-ynyl)-4-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 79977762
5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N,4-dimethylthiophene-2-carboxamide
CID 79978410
N-(3-ethylpentan-2-yl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79977682
5-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,4-dimethylthiophene-2-carboxamide
CID 79990216
N-(3-hydroxypropyl)-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide
CID 114230671
N-butyl-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79981172

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybut-1-ynyl)-N,4-dimethyl-N-(3-methylbutan-2-yl)thiophene-2-carboxamide?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-N,4-dimethyl-N-(3-methylbutan-2-yl)thiophene-2-carboxamide (CID 79981401) is 5-(4-hydroxybut-1-ynyl)-N,4-dimethyl-N-(3-methylbutan-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-N,4-dimethyl-N-(3-methylbutan-2-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-N,4-dimethyl-N-(3-methylbutan-2-yl)thiophene-2-carboxamide is Cc1cc(C(=O)N(C)C(C)C(C)C)sc1C#CCCO.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-N,4-dimethyl-N-(3-methylbutan-2-yl)thiophene-2-carboxamide?
The InChIKey is DQHZXYMBRTTZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-11(2)13(4)17(5)16(19)15-10-12(3)14(20-15)8-6-7-9-18/h10-11,13,18H,7,9H2,1-5H3.
What are the key properties of 5-(4-hydroxybut-1-ynyl)-N,4-dimethyl-N-(3-methylbutan-2-yl)thiophene-2-carboxamide?
5-(4-hydroxybut-1-ynyl)-N,4-dimethyl-N-(3-methylbutan-2-yl)thiophene-2-carboxamide has a molecular weight of 293.43 g/mol, XLogP of 2.91, 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,4-dimethyl-N-(3-methylbutan-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 79981401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).