3-(aminomethyl)thiophene-2-carboxylic acid

C6H7NO2S — CID 20542808

IUPAC3-(aminomethyl)thiophene-2-carboxylic acid
SMILESNCc1ccsc1C(=O)O
InChIInChI=1S/C6H7NO2S/c7-3-4-1-2-10-5(4)6(8)9/h1-2H,3,7H2,(H,8,9)
InChIKeyNLQNIZWCOYHJSR-UHFFFAOYSA-N
MW157.19 g/mol
LogP0.90
Rot. Bonds2

About 3-(aminomethyl)thiophene-2-carboxylic acid

3-(aminomethyl)thiophene-2-carboxylic acid (PubChem CID 20542808) has the molecular formula C6H7NO2S and a molecular weight of 157.19 g/mol. Its IUPAC name is 3-(aminomethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(aminomethyl)thiophene-2-carboxylic acid
PubChem CID20542808
Molecular FormulaC6H7NO2S
Molecular Weight157.19 g/mol
Exact Mass157.02
IUPAC Name3-(aminomethyl)thiophene-2-carboxylic acid
SMILESNCc1ccsc1C(=O)O
InChIInChI=1S/C6H7NO2S/c7-3-4-1-2-10-5(4)6(8)9/h1-2H,3,7H2,(H,8,9)
InChIKeyNLQNIZWCOYHJSR-UHFFFAOYSA-N
XLogP0.90
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(aminomethyl)thiophene-2-carboxylic acid (CID 20542808) is 3-(aminomethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(aminomethyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(aminomethyl)thiophene-2-carboxylic acid is NCc1ccsc1C(=O)O.
What is the InChIKey of 3-(aminomethyl)thiophene-2-carboxylic acid?
The InChIKey is NLQNIZWCOYHJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2S/c7-3-4-1-2-10-5(4)6(8)9/h1-2H,3,7H2,(H,8,9).
What are the key properties of 3-(aminomethyl)thiophene-2-carboxylic acid?
3-(aminomethyl)thiophene-2-carboxylic acid has a molecular weight of 157.19 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 20542808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).