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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Related Compounds

(E)-4-(2-methylthiophen-3-yl)but-3-en-1-amine
CID 102838741
2-(4-aminobut-1-enyl)-5-chlorobenzoic acid
CID 170487176
2-(4-aminobut-1-enyl)-6-fluorobenzoic acid
CID 170487172
2-(4-aminobut-1-enyl)terephthalic acid
CID 170487722
methyl 3-hex-1-enylthiophene-2-carboxylate
CID 141160515
2-(4-aminobut-1-enyl)-5-bromobenzoic acid
CID 170487997
methyl 3-(4-acetylsulfanylbut-1-enyl)thiophene-2-carboxylate
CID 170479944
2-[2-(4-aminobut-1-enyl)-4-methoxyphenyl]acetic acid
CID 170487768
(E)-3-[4-(4-aminobut-1-enyl)phenyl]prop-2-enoic acid
CID 170487446
(E)-4-(3-methylthiophen-2-yl)but-3-en-1-amine
CID 63968237
methyl 3-(4-methoxy-4-oxobut-1-enyl)thiophene-2-carboxylate
CID 170500725
2-[3-(4-aminobut-1-enyl)-4-fluorophenyl]acetic acid
CID 170487423

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).