5-(4-hydroxybut-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide

C15H21NO2S2 — CID 115986830

IUPAC5-(4-hydroxybut-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide
SMILESCCC(CSC)N(C)C(=O)c1ccc(C#CCCO)s1
InChIInChI=1S/C15H21NO2S2/c1-4-12(11-19-3)16(2)15(18)14-9-8-13(20-14)7-5-6-10-17/h8-9,12,17H,4,6,10-11H2,1-3H3
InChIKeyNLXISJMHPHYEMN-UHFFFAOYSA-N
MW311.47 g/mol
LogP2.70
Rot. Bonds6

About 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide

5-(4-hydroxybut-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide (PubChem CID 115986830) has the molecular formula C15H21NO2S2 and a molecular weight of 311.47 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide
PubChem CID115986830
Molecular FormulaC15H21NO2S2
Molecular Weight311.47 g/mol
Exact Mass311.10
IUPAC Name5-(4-hydroxybut-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide
SMILESCCC(CSC)N(C)C(=O)c1ccc(C#CCCO)s1
InChIInChI=1S/C15H21NO2S2/c1-4-12(11-19-3)16(2)15(18)14-9-8-13(20-14)7-5-6-10-17/h8-9,12,17H,4,6,10-11H2,1-3H3
InChIKeyNLXISJMHPHYEMN-UHFFFAOYSA-N
XLogP2.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-methylsulfanylpropan-2-yl)thiophene-2-carboxamide
CID 112663411
N,N-diethyl-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 61075799
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide
CID 63960348
N-[3-(dimethylamino)propyl]-5-(4-hydroxybut-1-ynyl)-N-methylthiophene-2-carboxamide
CID 63699675
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
N-[2-(diethylamino)ethyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 61075989
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide
CID 112663407
5-(4-hydroxybut-1-ynyl)-N-pentan-2-ylthiophene-2-carboxamide
CID 61074909
4-[4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 115987076
5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylthiophene-2-carboxamide
CID 64517744

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide (CID 115986830) is 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide is CCC(CSC)N(C)C(=O)c1ccc(C#CCCO)s1.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide?
The InChIKey is NLXISJMHPHYEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S2/c1-4-12(11-19-3)16(2)15(18)14-9-8-13(20-14)7-5-6-10-17/h8-9,12,17H,4,6,10-11H2,1-3H3.
What are the key properties of 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide?
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide has a molecular weight of 311.47 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 115986830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).