N-heptan-2-yl-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide

C15H21NO2S — CID 79696487

IUPACN-heptan-2-yl-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
SMILESCCCCCC(C)NC(=O)c1csc(C#CCO)c1
InChIInChI=1S/C15H21NO2S/c1-3-4-5-7-12(2)16-15(18)13-10-14(19-11-13)8-6-9-17/h10-12,17H,3-5,7,9H2,1-2H3,(H,16,18)
InChIKeyLXZDCZQMQADETA-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.79
Rot. Bonds6

About N-heptan-2-yl-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide

N-heptan-2-yl-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide (PubChem CID 79696487) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is N-heptan-2-yl-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide.

Molecular Properties

Compound NameN-heptan-2-yl-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
PubChem CID79696487
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC NameN-heptan-2-yl-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
SMILESCCCCCC(C)NC(=O)c1csc(C#CCO)c1
InChIInChI=1S/C15H21NO2S/c1-3-4-5-7-12(2)16-15(18)13-10-14(19-11-13)8-6-9-17/h10-12,17H,3-5,7,9H2,1-2H3,(H,16,18)
InChIKeyLXZDCZQMQADETA-UHFFFAOYSA-N
XLogP2.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3-hydroxyprop-1-ynyl)-N-pentan-3-ylthiophene-3-carboxamide
CID 79694004
N-[1-(4-fluorophenyl)ethyl]-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79690063
N-[1-(2-chlorophenyl)ethyl]-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79690067
5-(4-hydroxybut-1-ynyl)-N-(4-methylhexan-2-yl)thiophene-3-carboxamide
CID 79695974
5-(3-hydroxyprop-1-ynyl)-N-[1-(1,3-thiazol-2-yl)ethyl]thiophene-3-carboxamide
CID 79696788
5-(3-aminoprop-1-ynyl)-N-hexan-3-ylthiophene-3-carboxamide
CID 79683789
3-[4-(heptan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79691741
5-(3-hydroxyprop-1-ynyl)-N-(1-methylcyclohexyl)thiophene-3-carboxamide
CID 79696223
3-fluoro-N-hexan-2-yl-4-(3-hydroxyprop-1-ynyl)benzamide
CID 62200463
5-(3-hydroxyprop-1-ynyl)-N-[(3-methylcyclopentyl)methyl]thiophene-3-carboxamide
CID 107414953
methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]propanoate
CID 79684750
5-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-3-carboxamide
CID 79696359

Frequently Asked Questions

What is the IUPAC name of N-heptan-2-yl-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide?
The IUPAC name of N-heptan-2-yl-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide (CID 79696487) is N-heptan-2-yl-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide.
What is the SMILES notation for N-heptan-2-yl-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide?
The canonical SMILES for N-heptan-2-yl-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide is CCCCCC(C)NC(=O)c1csc(C#CCO)c1.
What is the InChIKey of N-heptan-2-yl-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide?
The InChIKey is LXZDCZQMQADETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-3-4-5-7-12(2)16-15(18)13-10-14(19-11-13)8-6-9-17/h10-12,17H,3-5,7,9H2,1-2H3,(H,16,18).
What are the key properties of N-heptan-2-yl-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide?
N-heptan-2-yl-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide has a molecular weight of 279.41 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-yl-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide is sourced from PubChem (CID 79696487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).