5-methyl-4-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid

C11H17NO3S2 — CID 103265747

IUPAC5-methyl-4-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNCC(C)S(C)=O
InChIInChI=1S/C11H17NO3S2/c1-7(17(3)15)5-12-6-9-4-10(11(13)14)16-8(9)2/h4,7,12H,5-6H2,1-3H3,(H,13,14)
InChIKeyJTXVGZQYYWMHAG-UHFFFAOYSA-N
MW275.39 g/mol
LogP1.61
Rot. Bonds6

About 5-methyl-4-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid

5-methyl-4-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 103265747) has the molecular formula C11H17NO3S2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 5-methyl-4-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
PubChem CID103265747
Molecular FormulaC11H17NO3S2
Molecular Weight275.39 g/mol
Exact Mass275.06
IUPAC Name5-methyl-4-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNCC(C)S(C)=O
InChIInChI=1S/C11H17NO3S2/c1-7(17(3)15)5-12-6-9-4-10(11(13)14)16-8(9)2/h4,7,12H,5-6H2,1-3H3,(H,13,14)
InChIKeyJTXVGZQYYWMHAG-UHFFFAOYSA-N
XLogP1.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-4-[(3-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103265008
4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 106287923
5-methyl-4-[(3-methylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103230444
5-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103267857
4-[(2,3-dimethoxypropylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 114100940
4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103282710
3-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103265722
4-[(3,3-dimethylbutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103265270
5-methyl-4-[(2-methylpropoxyamino)methyl]thiophene-2-carboxylic acid
CID 103261610
4-[[(1-amino-1-oxopropan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103238902
5-methyl-4-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid
CID 103244188
5-methyl-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]thiophene-2-carboxylic acid
CID 114139279

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid (CID 103265747) is 5-methyl-4-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CNCC(C)S(C)=O.
What is the InChIKey of 5-methyl-4-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is JTXVGZQYYWMHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S2/c1-7(17(3)15)5-12-6-9-4-10(11(13)14)16-8(9)2/h4,7,12H,5-6H2,1-3H3,(H,13,14).
What are the key properties of 5-methyl-4-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid?
5-methyl-4-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 275.39 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103265747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).