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

C11H17NO3S2 — CID 103264674

IUPAC5-[(3-methylsulfinylbutylamino)methyl]thiophene-2-carboxylic acid
SMILESCC(CCNCc1ccc(C(=O)O)s1)S(C)=O
InChIInChI=1S/C11H17NO3S2/c1-8(17(2)15)5-6-12-7-9-3-4-10(16-9)11(13)14/h3-4,8,12H,5-7H2,1-2H3,(H,13,14)
InChIKeyVHLXQOXTYOVHDH-UHFFFAOYSA-N
MW275.39 g/mol
LogP1.69
Rot. Bonds7

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

5-[(3-methylsulfinylbutylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 103264674) has the molecular formula C11H17NO3S2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 5-[(3-methylsulfinylbutylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-methylsulfinylbutylamino)methyl]thiophene-2-carboxylic acid
PubChem CID103264674
Molecular FormulaC11H17NO3S2
Molecular Weight275.39 g/mol
Exact Mass275.06
IUPAC Name5-[(3-methylsulfinylbutylamino)methyl]thiophene-2-carboxylic acid
SMILESCC(CCNCc1ccc(C(=O)O)s1)S(C)=O
InChIInChI=1S/C11H17NO3S2/c1-8(17(2)15)5-6-12-7-9-3-4-10(16-9)11(13)14/h3-4,8,12H,5-7H2,1-2H3,(H,13,14)
InChIKeyVHLXQOXTYOVHDH-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
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-[(3-hydroxybutylamino)methyl]thiophene-2-carboxylic acid
CID 103254166
methyl 2-[5-[(3-methylsulfinylbutylamino)methyl]thiophen-2-yl]acetate
CID 115924398
5-[[(3-methoxy-3-oxopropyl)amino]methyl]thiophene-2-carboxylic acid
CID 103240357
5-[(pent-3-ynylamino)methyl]thiophene-2-carboxylic acid
CID 103266554
5-[(3-methylsulfonylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103242041
5-[(2-piperidin-1-ylethylamino)methyl]thiophene-2-carboxylic acid
CID 103244365
5-[(2-phenylpropylamino)methyl]thiophene-2-carboxylic acid
CID 20890240
5-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]thiophene-2-carboxylic acid
CID 103249681
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-bromo-N-(3-methylsulfinylbutyl)thiophene-2-carboxamide
CID 115729394
5-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103238410

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylsulfinylbutylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(3-methylsulfinylbutylamino)methyl]thiophene-2-carboxylic acid (CID 103264674) is 5-[(3-methylsulfinylbutylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(3-methylsulfinylbutylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(3-methylsulfinylbutylamino)methyl]thiophene-2-carboxylic acid is CC(CCNCc1ccc(C(=O)O)s1)S(C)=O.
What is the InChIKey of 5-[(3-methylsulfinylbutylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is VHLXQOXTYOVHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S2/c1-8(17(2)15)5-6-12-7-9-3-4-10(16-9)11(13)14/h3-4,8,12H,5-7H2,1-2H3,(H,13,14).
What are the key properties of 5-[(3-methylsulfinylbutylamino)methyl]thiophene-2-carboxylic acid?
5-[(3-methylsulfinylbutylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 275.39 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylsulfinylbutylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103264674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).