3-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid

C10H15NO3S2 — CID 103265722

IUPAC3-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
SMILESCC(CNCc1ccsc1C(=O)O)S(C)=O
InChIInChI=1S/C10H15NO3S2/c1-7(16(2)14)5-11-6-8-3-4-15-9(8)10(12)13/h3-4,7,11H,5-6H2,1-2H3,(H,12,13)
InChIKeyJGBATNJHAOHRLD-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.30
Rot. Bonds6

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

3-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 103265722) has the molecular formula C10H15NO3S2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
PubChem CID103265722
Molecular FormulaC10H15NO3S2
Molecular Weight261.37 g/mol
Exact Mass261.05
IUPAC Name3-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
SMILESCC(CNCc1ccsc1C(=O)O)S(C)=O
InChIInChI=1S/C10H15NO3S2/c1-7(16(2)14)5-11-6-8-3-4-15-9(8)10(12)13/h3-4,7,11H,5-6H2,1-2H3,(H,12,13)
InChIKeyJGBATNJHAOHRLD-UHFFFAOYSA-N
XLogP1.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methylbutylamino)methyl]thiophene-2-carboxylic acid
CID 103249040
3-[(2-pyrrolidin-1-ylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103259503
3-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carboxylic acid
CID 103259005
5-methyl-4-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103265747
3-bromo-4-[(2-methylsulfinylpropylamino)methyl]benzoic acid
CID 103265716
3-[(2-methoxyethylamino)methyl]thiophene-2-carboxylic acid
CID 103230956
3-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid
CID 103244165
3-[(4-propan-2-yloxybutylamino)methyl]thiophene-2-carboxylic acid
CID 106004138
3-[(prop-2-enylamino)methyl]thiophene-2-carboxylic acid
CID 103230608
3-[(3-ethylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103250747
3-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 106346194
3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]thiophene-2-carboxylic acid
CID 103265350

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid (CID 103265722) is 3-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid is CC(CNCc1ccsc1C(=O)O)S(C)=O.
What is the InChIKey of 3-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is JGBATNJHAOHRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S2/c1-7(16(2)14)5-11-6-8-3-4-15-9(8)10(12)13/h3-4,7,11H,5-6H2,1-2H3,(H,12,13).
What are the key properties of 3-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid?
3-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 261.37 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103265722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).