N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methyl-3-methylsulfanylpropanamide

C14H19NO2S2 — CID 54986815

IUPACN-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methyl-3-methylsulfanylpropanamide
SMILESCSCCC(=O)N(C)Cc1csc(C#CCCO)c1
InChIInChI=1S/C14H19NO2S2/c1-15(14(17)6-8-18-2)10-12-9-13(19-11-12)5-3-4-7-16/h9,11,16H,4,6-8,10H2,1-2H3
InChIKeyKGGPRGAIZDNISC-UHFFFAOYSA-N
MW297.45 g/mol
LogP2.19
Rot. Bonds6

About N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methyl-3-methylsulfanylpropanamide

N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methyl-3-methylsulfanylpropanamide (PubChem CID 54986815) has the molecular formula C14H19NO2S2 and a molecular weight of 297.45 g/mol. Its IUPAC name is N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methyl-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methyl-3-methylsulfanylpropanamide
PubChem CID54986815
Molecular FormulaC14H19NO2S2
Molecular Weight297.45 g/mol
Exact Mass297.09
IUPAC NameN-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methyl-3-methylsulfanylpropanamide
SMILESCSCCC(=O)N(C)Cc1csc(C#CCCO)c1
InChIInChI=1S/C14H19NO2S2/c1-15(14(17)6-8-18-2)10-12-9-13(19-11-12)5-3-4-7-16/h9,11,16H,4,6-8,10H2,1-2H3
InChIKeyKGGPRGAIZDNISC-UHFFFAOYSA-N
XLogP2.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 52.19
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

N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methylpentanamide
CID 54986526
1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1,3-dimethylurea
CID 79162956
2-cyclopropyl-N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methylacetamide
CID 55032158
N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-2-methylsulfanylacetamide
CID 54986864
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylpentanamide
CID 54986619
3-cyclobutyl-1-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1-methylurea
CID 116658760
N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N,2-dimethylthiolane-2-carboxamide
CID 81453270
5-(4-hydroxybut-1-ynyl)-N-(3-methylsulfanylpropyl)thiophene-3-carboxamide
CID 79695901
ethyl N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methylcarbamate
CID 54986771
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-methylsulfanylpropanamide
CID 55028858
4-[5-[[methyl(2-methylsulfanylethyl)amino]methyl]thiophen-3-yl]but-3-yn-1-ol
CID 112663914
4-[5-[[methyl(2-methylsulfanylethyl)amino]methyl]thiophen-2-yl]but-3-yn-1-ol
CID 112663907

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methyl-3-methylsulfanylpropanamide?
The IUPAC name of N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methyl-3-methylsulfanylpropanamide (CID 54986815) is N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methyl-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methyl-3-methylsulfanylpropanamide?
The canonical SMILES for N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methyl-3-methylsulfanylpropanamide is CSCCC(=O)N(C)Cc1csc(C#CCCO)c1.
What is the InChIKey of N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methyl-3-methylsulfanylpropanamide?
The InChIKey is KGGPRGAIZDNISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S2/c1-15(14(17)6-8-18-2)10-12-9-13(19-11-12)5-3-4-7-16/h9,11,16H,4,6-8,10H2,1-2H3.
What are the key properties of N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methyl-3-methylsulfanylpropanamide?
N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methyl-3-methylsulfanylpropanamide has a molecular weight of 297.45 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methyl-3-methylsulfanylpropanamide is sourced from PubChem (CID 54986815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).