ethyl N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methylcarbamate

C12H16N2O2S — CID 54986771

IUPACethyl N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methylcarbamate
SMILESCCOC(=O)N(C)Cc1csc(C#CCN)c1
InChIInChI=1S/C12H16N2O2S/c1-3-16-12(15)14(2)8-10-7-11(17-9-10)5-4-6-13/h7,9H,3,6,8,13H2,1-2H3
InChIKeyAQCFHUWPZAGPHR-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.65
Rot. Bonds3

About ethyl N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methylcarbamate

ethyl N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methylcarbamate (PubChem CID 54986771) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is ethyl N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methylcarbamate
PubChem CID54986771
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Nameethyl N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methylcarbamate
SMILESCCOC(=O)N(C)Cc1csc(C#CCN)c1
InChIInChI=1S/C12H16N2O2S/c1-3-16-12(15)14(2)8-10-7-11(17-9-10)5-4-6-13/h7,9H,3,6,8,13H2,1-2H3
InChIKeyAQCFHUWPZAGPHR-UHFFFAOYSA-N
XLogP1.65
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.65
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-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-2-methylsulfanylacetamide
CID 54986864
ethyl N-[(5-bromothiophen-3-yl)methyl]-N-methylcarbamate
CID 61395355
N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-2-methylsulfonylpropanamide
CID 104520992
N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N,4-dimethyl-1,2-oxazole-5-carboxamide
CID 66335284
N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N,2,2-trimethylcyclopentane-1-carboxamide
CID 107181410
2-(3-aminoprop-1-ynyl)-4-[[methyl(sulfamoyl)amino]methyl]thiophene
CID 114959539
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylpentanamide
CID 54986619
1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1,3-dimethylurea
CID 79162956
N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methylpentanamide
CID 54986526
N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N,3,3-trimethylbutane-1-sulfonamide
CID 103521598
2-(3-aminoprop-1-ynyl)-4-[[methyl(propylsulfamoyl)amino]methyl]thiophene
CID 114812159
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-2-methoxy-N-methylpropanamide
CID 113374799

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of ethyl N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methylcarbamate (CID 54986771) is ethyl N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for ethyl N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for ethyl N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methylcarbamate is CCOC(=O)N(C)Cc1csc(C#CCN)c1.
What is the InChIKey of ethyl N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methylcarbamate?
The InChIKey is AQCFHUWPZAGPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-3-16-12(15)14(2)8-10-7-11(17-9-10)5-4-6-13/h7,9H,3,6,8,13H2,1-2H3.
What are the key properties of ethyl N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methylcarbamate?
ethyl N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methylcarbamate has a molecular weight of 252.34 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 54986771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).