5-(3-hydroxyprop-1-ynyl)-4-methyl-N-octan-4-ylthiophene-2-carboxamide

C17H25NO2S — CID 106021608

IUPAC5-(3-hydroxyprop-1-ynyl)-4-methyl-N-octan-4-ylthiophene-2-carboxamide
SMILESCCCCC(CCC)NC(=O)c1cc(C)c(C#CCO)s1
InChIInChI=1S/C17H25NO2S/c1-4-6-9-14(8-5-2)18-17(20)16-12-13(3)15(21-16)10-7-11-19/h12,14,19H,4-6,8-9,11H2,1-3H3,(H,18,20)
InChIKeyXGPHBVWEOKSZGC-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.49
Rot. Bonds7

About 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-octan-4-ylthiophene-2-carboxamide

5-(3-hydroxyprop-1-ynyl)-4-methyl-N-octan-4-ylthiophene-2-carboxamide (PubChem CID 106021608) 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-octan-4-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-4-methyl-N-octan-4-ylthiophene-2-carboxamide
PubChem CID106021608
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name5-(3-hydroxyprop-1-ynyl)-4-methyl-N-octan-4-ylthiophene-2-carboxamide
SMILESCCCCC(CCC)NC(=O)c1cc(C)c(C#CCO)s1
InChIInChI=1S/C17H25NO2S/c1-4-6-9-14(8-5-2)18-17(20)16-12-13(3)15(21-16)10-7-11-19/h12,14,19H,4-6,8-9,11H2,1-3H3,(H,18,20)
InChIKeyXGPHBVWEOKSZGC-UHFFFAOYSA-N
XLogP3.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.49
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

ethyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate
CID 79981948
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(6-methylheptan-2-yl)thiophene-2-carboxamide
CID 79977484
5-(3-aminoprop-1-ynyl)-N-(1-methoxypentan-2-yl)-4-methylthiophene-2-carboxamide
CID 79990327
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-propylthiophene-2-carboxamide
CID 79982122
methyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]-3-methylbutanoate
CID 79976654
N-(2,2-difluoroethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 113303985
N-(5-amino-5-oxopentyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 106240566
N-[2-(ethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79982217
N-butyl-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79981172
N-(2,6-dimethylphenyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79976223
N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 106098187
3-(3-hydroxyprop-1-ynyl)-N-octan-4-ylpyridine-2-carboxamide
CID 106021616

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-octan-4-ylthiophene-2-carboxamide?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-octan-4-ylthiophene-2-carboxamide (CID 106021608) is 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-octan-4-ylthiophene-2-carboxamide.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-octan-4-ylthiophene-2-carboxamide?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-octan-4-ylthiophene-2-carboxamide is CCCCC(CCC)NC(=O)c1cc(C)c(C#CCO)s1.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-octan-4-ylthiophene-2-carboxamide?
The InChIKey is XGPHBVWEOKSZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-4-6-9-14(8-5-2)18-17(20)16-12-13(3)15(21-16)10-7-11-19/h12,14,19H,4-6,8-9,11H2,1-3H3,(H,18,20).
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-4-methyl-N-octan-4-ylthiophene-2-carboxamide?
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-octan-4-ylthiophene-2-carboxamide has a molecular weight of 307.46 g/mol, XLogP of 3.49, 7 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-octan-4-ylthiophene-2-carboxamide is sourced from PubChem (CID 106021608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).