5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]thiophene-3-carboxamide

C11H18N2O3S — CID 103876396

IUPAC5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]thiophene-3-carboxamide
SMILESCOCC(O)CCNCc1cc(C(N)=O)cs1
InChIInChI=1S/C11H18N2O3S/c1-16-6-9(14)2-3-13-5-10-4-8(7-17-10)11(12)15/h4,7,9,13-14H,2-3,5-6H2,1H3,(H2,12,15)
InChIKeyLNVYEKNBHSDULI-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.33
Rot. Bonds8

About 5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]thiophene-3-carboxamide

5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]thiophene-3-carboxamide (PubChem CID 103876396) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]thiophene-3-carboxamide
PubChem CID103876396
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]thiophene-3-carboxamide
SMILESCOCC(O)CCNCc1cc(C(N)=O)cs1
InChIInChI=1S/C11H18N2O3S/c1-16-6-9(14)2-3-13-5-10-4-8(7-17-10)11(12)15/h4,7,9,13-14H,2-3,5-6H2,1H3,(H2,12,15)
InChIKeyLNVYEKNBHSDULI-UHFFFAOYSA-N
XLogP0.33
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(1-methoxypentan-2-ylamino)methyl]thiophene-3-carboxamide
CID 79613876
5-[(1-methoxybutan-2-ylamino)methyl]thiophene-3-carboxamide
CID 79613799
5-(butylaminomethyl)thiophene-3-carboxamide
CID 79606629
5-[[2-(2-methylpropanoylamino)ethylamino]methyl]thiophene-3-carboxamide
CID 79606126
5-[(3-butoxypropylamino)methyl]thiophene-3-carboxamide
CID 115735466
5-[(2,3-dihydroxypropylamino)methyl]thiophene-3-carboxamide
CID 79614139
5-[(3,3-dimethylbutylamino)methyl]thiophene-3-carboxamide
CID 115735473
methyl (2S)-2-[(4-carbamoylthiophen-2-yl)methylamino]propanoate
CID 79613507
5-[(2-methylsulfinylethylamino)methyl]thiophene-3-carboxamide
CID 115735679
5-[(4,4,4-trifluorobutylamino)methyl]thiophene-3-carboxamide
CID 81463264
5-[(2,3-dimethylbutylamino)methyl]thiophene-3-carboxamide
CID 79613545
5-[(2,2-diethoxyethylamino)methyl]thiophene-3-carboxamide
CID 79614481

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]thiophene-3-carboxamide?
The IUPAC name of 5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]thiophene-3-carboxamide (CID 103876396) is 5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]thiophene-3-carboxamide?
The canonical SMILES for 5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]thiophene-3-carboxamide is COCC(O)CCNCc1cc(C(N)=O)cs1.
What is the InChIKey of 5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]thiophene-3-carboxamide?
The InChIKey is LNVYEKNBHSDULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-16-6-9(14)2-3-13-5-10-4-8(7-17-10)11(12)15/h4,7,9,13-14H,2-3,5-6H2,1H3,(H2,12,15).
What are the key properties of 5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]thiophene-3-carboxamide?
5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]thiophene-3-carboxamide has a molecular weight of 258.34 g/mol, XLogP of 0.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 103876396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).