N,N-diethyl-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide

C13H17NO2S — CID 79981893

IUPACN,N-diethyl-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1cc(C)c(C#CCO)s1
InChIInChI=1S/C13H17NO2S/c1-4-14(5-2)13(16)12-9-10(3)11(17-12)7-6-8-15/h9,15H,4-5,8H2,1-3H3
InChIKeyYOMVWGVQDAMKDP-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.88
Rot. Bonds3

About N,N-diethyl-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide

N,N-diethyl-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide (PubChem CID 79981893) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is N,N-diethyl-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
PubChem CID79981893
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC NameN,N-diethyl-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1cc(C)c(C#CCO)s1
InChIInChI=1S/C13H17NO2S/c1-4-14(5-2)13(16)12-9-10(3)11(17-12)7-6-8-15/h9,15H,4-5,8H2,1-3H3
InChIKeyYOMVWGVQDAMKDP-UHFFFAOYSA-N
XLogP1.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.88
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

N-ethyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79981931
N-ethyl-5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2-methylbutyl)thiophene-2-carboxamide
CID 79990194
ethyl 2-[ethyl-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]acetate
CID 79978153
N-ethyl-5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 79977343
N-(2-amino-2-oxoethyl)-N-ethyl-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 103103815
N-(3-hydroxypropyl)-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide
CID 114230671
N-ethyl-5-(4-hydroxybut-1-ynyl)-4-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 79977762
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-propylthiophene-2-carboxamide
CID 79982122
5-(3-hydroxyprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfanylethyl)thiophene-2-carboxamide
CID 112663391
5-(3-aminoprop-1-ynyl)-N-ethyl-N-(2-ethylbutyl)-4-methylthiophene-2-carboxamide
CID 79997871
N-cycloheptyl-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide
CID 79977994
N-cyclopropyl-N-(cyclopropylmethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79990462

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
The IUPAC name of N,N-diethyl-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide (CID 79981893) is N,N-diethyl-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N,N-diethyl-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
The canonical SMILES for N,N-diethyl-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide is CCN(CC)C(=O)c1cc(C)c(C#CCO)s1.
What is the InChIKey of N,N-diethyl-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
The InChIKey is YOMVWGVQDAMKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-4-14(5-2)13(16)12-9-10(3)11(17-12)7-6-8-15/h9,15H,4-5,8H2,1-3H3.
What are the key properties of N,N-diethyl-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
N,N-diethyl-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide has a molecular weight of 251.35 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 79981893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).