5-methyl-4-[(3-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid

C11H17NO3S2 — CID 103265008

IUPAC5-methyl-4-[(3-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNCCCS(C)=O
InChIInChI=1S/C11H17NO3S2/c1-8-9(6-10(16-8)11(13)14)7-12-4-3-5-17(2)15/h6,12H,3-5,7H2,1-2H3,(H,13,14)
InChIKeyXOWDBCFZBXQVFE-UHFFFAOYSA-N
MW275.39 g/mol
LogP1.61
Rot. Bonds7

About 5-methyl-4-[(3-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid

5-methyl-4-[(3-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 103265008) has the molecular formula C11H17NO3S2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 5-methyl-4-[(3-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(3-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
PubChem CID103265008
Molecular FormulaC11H17NO3S2
Molecular Weight275.39 g/mol
Exact Mass275.06
IUPAC Name5-methyl-4-[(3-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNCCCS(C)=O
InChIInChI=1S/C11H17NO3S2/c1-8-9(6-10(16-8)11(13)14)7-12-4-3-5-17(2)15/h6,12H,3-5,7H2,1-2H3,(H,13,14)
InChIKeyXOWDBCFZBXQVFE-UHFFFAOYSA-N
XLogP1.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103267857
5-methyl-4-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103265747
5-methyl-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]thiophene-2-carboxylic acid
CID 114139279
4-[[2-(carbamoylamino)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103262458
4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103282710
5-methyl-4-[[3-(triazol-1-yl)propylamino]methyl]thiophene-2-carboxylic acid
CID 103262990
4-[[2-(2-methoxyphenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 106261805
4-(anilinomethyl)-5-methylthiophene-2-carboxylic acid
CID 103230882
4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 106178040
4-[[(5-ethylthiophen-2-yl)methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 114136342
4-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 114133038
4-[(1-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103238034

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(3-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(3-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid (CID 103265008) is 5-methyl-4-[(3-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(3-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(3-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CNCCCS(C)=O.
What is the InChIKey of 5-methyl-4-[(3-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is XOWDBCFZBXQVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S2/c1-8-9(6-10(16-8)11(13)14)7-12-4-3-5-17(2)15/h6,12H,3-5,7H2,1-2H3,(H,13,14).
What are the key properties of 5-methyl-4-[(3-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid?
5-methyl-4-[(3-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 275.39 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(3-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103265008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).