3-(4-aminobut-1-enyl)thiophene-2-carboxylic acid

C9H11NO2S — CID 170486538

IUPAC3-(4-aminobut-1-enyl)thiophene-2-carboxylic acid
SMILESNCCC=Cc1ccsc1C(=O)O
InChIInChI=1S/C9H11NO2S/c10-5-2-1-3-7-4-6-13-8(7)9(11)12/h1,3-4,6H,2,5,10H2,(H,11,12)
InChIKeyGBFULMDQWHARNE-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.81
Rot. Bonds4

About 3-(4-aminobut-1-enyl)thiophene-2-carboxylic acid

3-(4-aminobut-1-enyl)thiophene-2-carboxylic acid (PubChem CID 170486538) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 3-(4-aminobut-1-enyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-aminobut-1-enyl)thiophene-2-carboxylic acid
PubChem CID170486538
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name3-(4-aminobut-1-enyl)thiophene-2-carboxylic acid
SMILESNCCC=Cc1ccsc1C(=O)O
InChIInChI=1S/C9H11NO2S/c10-5-2-1-3-7-4-6-13-8(7)9(11)12/h1,3-4,6H,2,5,10H2,(H,11,12)
InChIKeyGBFULMDQWHARNE-UHFFFAOYSA-N
XLogP1.81
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobut-1-enyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(4-aminobut-1-enyl)thiophene-2-carboxylic acid (CID 170486538) is 3-(4-aminobut-1-enyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(4-aminobut-1-enyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(4-aminobut-1-enyl)thiophene-2-carboxylic acid is NCCC=Cc1ccsc1C(=O)O.
What is the InChIKey of 3-(4-aminobut-1-enyl)thiophene-2-carboxylic acid?
The InChIKey is GBFULMDQWHARNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c10-5-2-1-3-7-4-6-13-8(7)9(11)12/h1,3-4,6H,2,5,10H2,(H,11,12).
What are the key properties of 3-(4-aminobut-1-enyl)thiophene-2-carboxylic acid?
3-(4-aminobut-1-enyl)thiophene-2-carboxylic acid has a molecular weight of 197.26 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobut-1-enyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 170486538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).