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

C10H15NO4S2 — CID 103242041

IUPAC5-[(3-methylsulfonylpropylamino)methyl]thiophene-2-carboxylic acid
SMILESCS(=O)(=O)CCCNCc1ccc(C(=O)O)s1
InChIInChI=1S/C10H15NO4S2/c1-17(14,15)6-2-5-11-7-8-3-4-9(16-8)10(12)13/h3-4,11H,2,5-7H2,1H3,(H,12,13)
InChIKeyOZPABBAKAWWLCB-UHFFFAOYSA-N
MW277.37 g/mol
LogP0.97
Rot. Bonds7

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

5-[(3-methylsulfonylpropylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 103242041) has the molecular formula C10H15NO4S2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 5-[(3-methylsulfonylpropylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-methylsulfonylpropylamino)methyl]thiophene-2-carboxylic acid
PubChem CID103242041
Molecular FormulaC10H15NO4S2
Molecular Weight277.37 g/mol
Exact Mass277.04
IUPAC Name5-[(3-methylsulfonylpropylamino)methyl]thiophene-2-carboxylic acid
SMILESCS(=O)(=O)CCCNCc1ccc(C(=O)O)s1
InChIInChI=1S/C10H15NO4S2/c1-17(14,15)6-2-5-11-7-8-3-4-9(16-8)10(12)13/h3-4,11H,2,5-7H2,1H3,(H,12,13)
InChIKeyOZPABBAKAWWLCB-UHFFFAOYSA-N
XLogP0.97
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[(3-methoxy-3-oxopropyl)amino]methyl]thiophene-2-carboxylic acid
CID 103240357
5-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]thiophene-2-carboxylic acid
CID 103256258
5-[(3-hydroxybutylamino)methyl]thiophene-2-carboxylic acid
CID 103254166
5-[(pent-3-ynylamino)methyl]thiophene-2-carboxylic acid
CID 103266554
5-[(3-methylsulfinylbutylamino)methyl]thiophene-2-carboxylic acid
CID 103264674
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-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]thiophene-2-carboxylic acid
CID 103249681
5-[(methoxyamino)methyl]thiophene-2-carboxylic acid
CID 103254308
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-methylsulfonylpropan-1-amine
CID 102834762

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylsulfonylpropylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(3-methylsulfonylpropylamino)methyl]thiophene-2-carboxylic acid (CID 103242041) is 5-[(3-methylsulfonylpropylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(3-methylsulfonylpropylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(3-methylsulfonylpropylamino)methyl]thiophene-2-carboxylic acid is CS(=O)(=O)CCCNCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(3-methylsulfonylpropylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is OZPABBAKAWWLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S2/c1-17(14,15)6-2-5-11-7-8-3-4-9(16-8)10(12)13/h3-4,11H,2,5-7H2,1H3,(H,12,13).
What are the key properties of 5-[(3-methylsulfonylpropylamino)methyl]thiophene-2-carboxylic acid?
5-[(3-methylsulfonylpropylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 277.37 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylsulfonylpropylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103242041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).