N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-2-methylsulfonylpropanamide

C13H18N2O3S2 — CID 104520992

IUPACN-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-2-methylsulfonylpropanamide
SMILESCC(C(=O)N(C)Cc1csc(C#CCN)c1)S(C)(=O)=O
InChIInChI=1S/C13H18N2O3S2/c1-10(20(3,17)18)13(16)15(2)8-11-7-12(19-9-11)5-4-6-14/h7,9-10H,6,8,14H2,1-3H3
InChIKeyGBFICCXASLGDAK-UHFFFAOYSA-N
MW314.43 g/mol
LogP0.45
Rot. Bonds4

About N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-2-methylsulfonylpropanamide

N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-2-methylsulfonylpropanamide (PubChem CID 104520992) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-2-methylsulfonylpropanamide
PubChem CID104520992
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC NameN-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-2-methylsulfonylpropanamide
SMILESCC(C(=O)N(C)Cc1csc(C#CCN)c1)S(C)(=O)=O
InChIInChI=1S/C13H18N2O3S2/c1-10(20(3,17)18)13(16)15(2)8-11-7-12(19-9-11)5-4-6-14/h7,9-10H,6,8,14H2,1-3H3
InChIKeyGBFICCXASLGDAK-UHFFFAOYSA-N
XLogP0.45
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methylcarbamate
CID 54986771
2-(3-aminoprop-1-ynyl)-4-[[methyl(sulfamoyl)amino]methyl]thiophene
CID 114959539
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]-2-methoxy-N-methylpropanamide
CID 113374799
N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-1-cyclopropyl-N-methylmethanesulfonamide
CID 64989411
N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N,4-dimethyl-1,2-oxazole-5-carboxamide
CID 66335284
2-(3-aminoprop-1-ynyl)-4-[[methyl(propylsulfamoyl)amino]methyl]thiophene
CID 114812159
N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N,3,3-trimethylbutane-1-sulfonamide
CID 103521598
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(2,2,2-trifluoroethylsulfamoyl)amino]methyl]thiophene
CID 114812155
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

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-2-methylsulfonylpropanamide?
The IUPAC name of N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-2-methylsulfonylpropanamide (CID 104520992) is N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-2-methylsulfonylpropanamide.
What is the SMILES notation for N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-2-methylsulfonylpropanamide?
The canonical SMILES for N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-2-methylsulfonylpropanamide is CC(C(=O)N(C)Cc1csc(C#CCN)c1)S(C)(=O)=O.
What is the InChIKey of N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-2-methylsulfonylpropanamide?
The InChIKey is GBFICCXASLGDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-10(20(3,17)18)13(16)15(2)8-11-7-12(19-9-11)5-4-6-14/h7,9-10H,6,8,14H2,1-3H3.
What are the key properties of N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-2-methylsulfonylpropanamide?
N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-2-methylsulfonylpropanamide has a molecular weight of 314.43 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-2-methylsulfonylpropanamide is sourced from PubChem (CID 104520992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).