3-[(prop-2-enylamino)methyl]thiophene-2-carboxylic acid

C9H11NO2S — CID 103230608

IUPAC3-[(prop-2-enylamino)methyl]thiophene-2-carboxylic acid
SMILESC=CCNCc1ccsc1C(=O)O
InChIInChI=1S/C9H11NO2S/c1-2-4-10-6-7-3-5-13-8(7)9(11)12/h2-3,5,10H,1,4,6H2,(H,11,12)
InChIKeyNBYOTVWBXCPOSO-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.72
Rot. Bonds5

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

3-[(prop-2-enylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 103230608) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 3-[(prop-2-enylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(prop-2-enylamino)methyl]thiophene-2-carboxylic acid
PubChem CID103230608
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name3-[(prop-2-enylamino)methyl]thiophene-2-carboxylic acid
SMILESC=CCNCc1ccsc1C(=O)O
InChIInChI=1S/C9H11NO2S/c1-2-4-10-6-7-3-5-13-8(7)9(11)12/h2-3,5,10H,1,4,6H2,(H,11,12)
InChIKeyNBYOTVWBXCPOSO-UHFFFAOYSA-N
XLogP1.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[ethyl(methyl)amino]ethylamino]methyl]thiophene-2-carboxylic acid
CID 103249183
3-[(2-methoxyethylamino)methyl]thiophene-2-carboxylic acid
CID 103230956
3-[(cyclohexylmethylamino)methyl]thiophene-2-carboxylic acid
CID 103237843
3-[(2-methylbutylamino)methyl]thiophene-2-carboxylic acid
CID 103249040
3-[[(2-methoxy-2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid
CID 103266052
3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]thiophene-2-carboxylic acid
CID 103265350
3-[(2,2,3,3-tetrafluoropropylamino)methyl]thiophene-2-carboxylic acid
CID 106294365
3-[(4-propan-2-yloxybutylamino)methyl]thiophene-2-carboxylic acid
CID 106004138
3-[[(2-methoxyphenyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 103231846
3-[[[2-(methoxymethyl)phenyl]methylamino]methyl]thiophene-2-carboxylic acid
CID 103240321
3-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 103253226
3-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103265722

Frequently Asked Questions

What is the IUPAC name of 3-[(prop-2-enylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(prop-2-enylamino)methyl]thiophene-2-carboxylic acid (CID 103230608) is 3-[(prop-2-enylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(prop-2-enylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(prop-2-enylamino)methyl]thiophene-2-carboxylic acid is C=CCNCc1ccsc1C(=O)O.
What is the InChIKey of 3-[(prop-2-enylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is NBYOTVWBXCPOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-2-4-10-6-7-3-5-13-8(7)9(11)12/h2-3,5,10H,1,4,6H2,(H,11,12).
What are the key properties of 3-[(prop-2-enylamino)methyl]thiophene-2-carboxylic acid?
3-[(prop-2-enylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 197.26 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(prop-2-enylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103230608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).