N,N-diethyl-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide

C13H17NO2S — CID 61075799

IUPACN,N-diethyl-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1ccc(C#CCCO)s1
InChIInChI=1S/C13H17NO2S/c1-3-14(4-2)13(16)12-9-8-11(17-12)7-5-6-10-15/h8-9,15H,3-4,6,10H2,1-2H3
InChIKeyANIMZRGHPFCAQK-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.96
Rot. Bonds4

About N,N-diethyl-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide

N,N-diethyl-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide (PubChem CID 61075799) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is N,N-diethyl-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
PubChem CID61075799
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC NameN,N-diethyl-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1ccc(C#CCCO)s1
InChIInChI=1S/C13H17NO2S/c1-3-14(4-2)13(16)12-9-8-11(17-12)7-5-6-10-15/h8-9,15H,3-4,6,10H2,1-2H3
InChIKeyANIMZRGHPFCAQK-UHFFFAOYSA-N
XLogP1.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.96
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-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide
CID 63960348
N-butyl-N-ethyl-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 61075090
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)thiophene-2-carboxamide
CID 112663411
N-[2-(diethylamino)ethyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 61075989
N-[3-(dimethylamino)propyl]-5-(4-hydroxybut-1-ynyl)-N-methylthiophene-2-carboxamide
CID 63699675
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide
CID 115986830
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-propan-2-yloxyethyl)thiophene-2-carboxamide
CID 81062640
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)thiophene-2-carboxamide
CID 61074743
N-[2-(dimethylsulfamoyl)ethyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 106342113
5-(4-hydroxybut-1-ynyl)-N-pentan-2-ylthiophene-2-carboxamide
CID 61074909
5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylthiophene-2-carboxamide
CID 64517744
1-[4-[5-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]piperazin-1-yl]ethanone
CID 61075447

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The IUPAC name of N,N-diethyl-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide (CID 61075799) is N,N-diethyl-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide.
What is the SMILES notation for N,N-diethyl-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The canonical SMILES for N,N-diethyl-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide is CCN(CC)C(=O)c1ccc(C#CCCO)s1.
What is the InChIKey of N,N-diethyl-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The InChIKey is ANIMZRGHPFCAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-3-14(4-2)13(16)12-9-8-11(17-12)7-5-6-10-15/h8-9,15H,3-4,6,10H2,1-2H3.
What are the key properties of N,N-diethyl-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
N,N-diethyl-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide has a molecular weight of 251.35 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide is sourced from PubChem (CID 61075799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).