5-[(2-propan-2-yloxyethylamino)methyl]thiophene-3-carboxylic acid

C11H17NO3S — CID 104759331

IUPAC5-[(2-propan-2-yloxyethylamino)methyl]thiophene-3-carboxylic acid
SMILESCC(C)OCCNCc1cc(C(=O)O)cs1
InChIInChI=1S/C11H17NO3S/c1-8(2)15-4-3-12-6-10-5-9(7-16-10)11(13)14/h5,7-8,12H,3-4,6H2,1-2H3,(H,13,14)
InChIKeyNITVFEDZJQAXMD-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.96
Rot. Bonds7

About 5-[(2-propan-2-yloxyethylamino)methyl]thiophene-3-carboxylic acid

5-[(2-propan-2-yloxyethylamino)methyl]thiophene-3-carboxylic acid (PubChem CID 104759331) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 5-[(2-propan-2-yloxyethylamino)methyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-propan-2-yloxyethylamino)methyl]thiophene-3-carboxylic acid
PubChem CID104759331
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name5-[(2-propan-2-yloxyethylamino)methyl]thiophene-3-carboxylic acid
SMILESCC(C)OCCNCc1cc(C(=O)O)cs1
InChIInChI=1S/C11H17NO3S/c1-8(2)15-4-3-12-6-10-5-9(7-16-10)11(13)14/h5,7-8,12H,3-4,6H2,1-2H3,(H,13,14)
InChIKeyNITVFEDZJQAXMD-UHFFFAOYSA-N
XLogP1.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophene-3-carboxylic acid
CID 107246933
4-[(2-propan-2-yloxyethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266532
5-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]thiophene-3-carboxylic acid
CID 114164019
5-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]thiophene-3-carboxylic acid
CID 115356130
5-methyl-4-[(2-propan-2-yloxyethylamino)methyl]furan-2-carboxylic acid
CID 103266503
5-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]thiophene-3-carboxylic acid
CID 81405327
5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carboxylic acid
CID 106328425
4-[(3-propan-2-yloxypropylamino)methyl]benzoic acid
CID 17207100
5-[[2-(2-methylpropanoylamino)ethylamino]methyl]thiophene-3-carboxamide
CID 79606126
4-[(4-propan-2-yloxybutylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 106004066
5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]thiophene-3-carboxamide
CID 103876396
5-[(3,3-dimethylbutylamino)methyl]thiophene-3-carboxamide
CID 115735473

Frequently Asked Questions

What is the IUPAC name of 5-[(2-propan-2-yloxyethylamino)methyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[(2-propan-2-yloxyethylamino)methyl]thiophene-3-carboxylic acid (CID 104759331) is 5-[(2-propan-2-yloxyethylamino)methyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[(2-propan-2-yloxyethylamino)methyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[(2-propan-2-yloxyethylamino)methyl]thiophene-3-carboxylic acid is CC(C)OCCNCc1cc(C(=O)O)cs1.
What is the InChIKey of 5-[(2-propan-2-yloxyethylamino)methyl]thiophene-3-carboxylic acid?
The InChIKey is NITVFEDZJQAXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-8(2)15-4-3-12-6-10-5-9(7-16-10)11(13)14/h5,7-8,12H,3-4,6H2,1-2H3,(H,13,14).
What are the key properties of 5-[(2-propan-2-yloxyethylamino)methyl]thiophene-3-carboxylic acid?
5-[(2-propan-2-yloxyethylamino)methyl]thiophene-3-carboxylic acid has a molecular weight of 243.33 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-propan-2-yloxyethylamino)methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 104759331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).