5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2,4,4-trimethylpentan-2-yl)thiophene-2-carboxamide

C17H25NO2S — CID 79978044

IUPAC5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2,4,4-trimethylpentan-2-yl)thiophene-2-carboxamide
SMILESCc1cc(C(=O)NC(C)(C)CC(C)(C)C)sc1C#CCO
InChIInChI=1S/C17H25NO2S/c1-12-10-14(21-13(12)8-7-9-19)15(20)18-17(5,6)11-16(2,3)4/h10,19H,9,11H2,1-6H3,(H,18,20)
InChIKeyJLERZHDPVMDWBL-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.34
Rot. Bonds3

About 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2,4,4-trimethylpentan-2-yl)thiophene-2-carboxamide

5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2,4,4-trimethylpentan-2-yl)thiophene-2-carboxamide (PubChem CID 79978044) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2,4,4-trimethylpentan-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2,4,4-trimethylpentan-2-yl)thiophene-2-carboxamide
PubChem CID79978044
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2,4,4-trimethylpentan-2-yl)thiophene-2-carboxamide
SMILESCc1cc(C(=O)NC(C)(C)CC(C)(C)C)sc1C#CCO
InChIInChI=1S/C17H25NO2S/c1-12-10-14(21-13(12)8-7-9-19)15(20)18-17(5,6)11-16(2,3)4/h10,19H,9,11H2,1-6H3,(H,18,20)
InChIKeyJLERZHDPVMDWBL-UHFFFAOYSA-N
XLogP3.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.34
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

N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 106098187
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-propylthiophene-2-carboxamide
CID 79982122
5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylpentan-3-yl)thiophene-2-carboxamide
CID 106331042
N-(2,2-difluoroethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 113303985
N-(2,6-dimethylphenyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79976223
N-(3,5-difluorophenyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79976218
N-[2-(ethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79982217
N-[2-(dimethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79981469
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(3-methylbutyl)thiophene-2-carboxamide
CID 79981758
ethyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate
CID 79981948
N-(4-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79982137
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(5,5,5-trifluoropentyl)thiophene-2-carboxamide
CID 115521791

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2,4,4-trimethylpentan-2-yl)thiophene-2-carboxamide?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2,4,4-trimethylpentan-2-yl)thiophene-2-carboxamide (CID 79978044) is 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2,4,4-trimethylpentan-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2,4,4-trimethylpentan-2-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2,4,4-trimethylpentan-2-yl)thiophene-2-carboxamide is Cc1cc(C(=O)NC(C)(C)CC(C)(C)C)sc1C#CCO.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2,4,4-trimethylpentan-2-yl)thiophene-2-carboxamide?
The InChIKey is JLERZHDPVMDWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-12-10-14(21-13(12)8-7-9-19)15(20)18-17(5,6)11-16(2,3)4/h10,19H,9,11H2,1-6H3,(H,18,20).
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2,4,4-trimethylpentan-2-yl)thiophene-2-carboxamide?
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2,4,4-trimethylpentan-2-yl)thiophene-2-carboxamide has a molecular weight of 307.46 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2,4,4-trimethylpentan-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 79978044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).