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

C11H13NO2S — CID 103266554

IUPAC5-[(pent-3-ynylamino)methyl]thiophene-2-carboxylic acid
SMILESCC#CCCNCc1ccc(C(=O)O)s1
InChIInChI=1S/C11H13NO2S/c1-2-3-4-7-12-8-9-5-6-10(15-9)11(13)14/h5-6,12H,4,7-8H2,1H3,(H,13,14)
InChIKeyGMQQHUHRSYOMCR-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.95
Rot. Bonds5

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

5-[(pent-3-ynylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 103266554) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 5-[(pent-3-ynylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(pent-3-ynylamino)methyl]thiophene-2-carboxylic acid
PubChem CID103266554
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name5-[(pent-3-ynylamino)methyl]thiophene-2-carboxylic acid
SMILESCC#CCCNCc1ccc(C(=O)O)s1
InChIInChI=1S/C11H13NO2S/c1-2-3-4-7-12-8-9-5-6-10(15-9)11(13)14/h5-6,12H,4,7-8H2,1H3,(H,13,14)
InChIKeyGMQQHUHRSYOMCR-UHFFFAOYSA-N
XLogP1.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]pent-3-yn-1-amine
CID 104806987
5-[[(3-methoxy-3-oxopropyl)amino]methyl]thiophene-2-carboxylic acid
CID 103240357
5-[(3-hydroxybutylamino)methyl]thiophene-2-carboxylic acid
CID 103254166
5-[(3-methylsulfonylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103242041
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
5-[(methylcarbamoylamino)methyl]thiophene-2-carboxylic acid
CID 84680344

Frequently Asked Questions

What is the IUPAC name of 5-[(pent-3-ynylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(pent-3-ynylamino)methyl]thiophene-2-carboxylic acid (CID 103266554) is 5-[(pent-3-ynylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(pent-3-ynylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(pent-3-ynylamino)methyl]thiophene-2-carboxylic acid is CC#CCCNCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(pent-3-ynylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is GMQQHUHRSYOMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-2-3-4-7-12-8-9-5-6-10(15-9)11(13)14/h5-6,12H,4,7-8H2,1H3,(H,13,14).
What are the key properties of 5-[(pent-3-ynylamino)methyl]thiophene-2-carboxylic acid?
5-[(pent-3-ynylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 223.30 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(pent-3-ynylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103266554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).