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

C10H15NO3S — CID 103254166

IUPAC5-[(3-hydroxybutylamino)methyl]thiophene-2-carboxylic acid
SMILESCC(O)CCNCc1ccc(C(=O)O)s1
InChIInChI=1S/C10H15NO3S/c1-7(12)4-5-11-6-8-2-3-9(15-8)10(13)14/h2-3,7,11-12H,4-6H2,1H3,(H,13,14)
InChIKeyLCGWCTXNQRHXSS-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.31
Rot. Bonds6

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

5-[(3-hydroxybutylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 103254166) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 5-[(3-hydroxybutylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-hydroxybutylamino)methyl]thiophene-2-carboxylic acid
PubChem CID103254166
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name5-[(3-hydroxybutylamino)methyl]thiophene-2-carboxylic acid
SMILESCC(O)CCNCc1ccc(C(=O)O)s1
InChIInChI=1S/C10H15NO3S/c1-7(12)4-5-11-6-8-2-3-9(15-8)10(13)14/h2-3,7,11-12H,4-6H2,1H3,(H,13,14)
InChIKeyLCGWCTXNQRHXSS-UHFFFAOYSA-N
XLogP1.31
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.31
H-Bond Donors ≤ 53
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-methylsulfinylbutylamino)methyl]thiophene-2-carboxylic acid
CID 103264674
(2R)-4-[(5-methylthiophen-2-yl)methylamino]butan-2-ol
CID 96500046
5-[[(3-methoxy-3-oxopropyl)amino]methyl]thiophene-2-carboxylic acid
CID 103240357
5-[(3-methylsulfonylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103242041
5-[(pent-3-ynylamino)methyl]thiophene-2-carboxylic acid
CID 103266554
5-[(2-phenylpropylamino)methyl]thiophene-2-carboxylic acid
CID 20890240
5-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103237529
5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
CID 20890227
5-[(2-piperidin-1-ylethylamino)methyl]thiophene-2-carboxylic acid
CID 103244365
5-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103238410
5-[(1-cyclopropylethylamino)methyl]thiophene-2-carboxylic acid
CID 103238535
5-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]thiophene-2-carboxylic acid
CID 103249681

Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxybutylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(3-hydroxybutylamino)methyl]thiophene-2-carboxylic acid (CID 103254166) is 5-[(3-hydroxybutylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(3-hydroxybutylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(3-hydroxybutylamino)methyl]thiophene-2-carboxylic acid is CC(O)CCNCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(3-hydroxybutylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is LCGWCTXNQRHXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-7(12)4-5-11-6-8-2-3-9(15-8)10(13)14/h2-3,7,11-12H,4-6H2,1H3,(H,13,14).
What are the key properties of 5-[(3-hydroxybutylamino)methyl]thiophene-2-carboxylic acid?
5-[(3-hydroxybutylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 229.30 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxybutylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103254166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).