5-[[(2,3-dimethylcyclopentyl)amino]methyl]thiophene-2-carboxylic acid

C13H19NO2S — CID 103254766

IUPAC5-[[(2,3-dimethylcyclopentyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCC1CCC(NCc2ccc(C(=O)O)s2)C1C
InChIInChI=1S/C13H19NO2S/c1-8-3-5-11(9(8)2)14-7-10-4-6-12(17-10)13(15)16/h4,6,8-9,11,14H,3,5,7H2,1-2H3,(H,15,16)
InChIKeyNYGCDXUADLLWJQ-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.97
Rot. Bonds4

About 5-[[(2,3-dimethylcyclopentyl)amino]methyl]thiophene-2-carboxylic acid

5-[[(2,3-dimethylcyclopentyl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 103254766) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 5-[[(2,3-dimethylcyclopentyl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2,3-dimethylcyclopentyl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID103254766
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name5-[[(2,3-dimethylcyclopentyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCC1CCC(NCc2ccc(C(=O)O)s2)C1C
InChIInChI=1S/C13H19NO2S/c1-8-3-5-11(9(8)2)14-7-10-4-6-12(17-10)13(15)16/h4,6,8-9,11,14H,3,5,7H2,1-2H3,(H,15,16)
InChIKeyNYGCDXUADLLWJQ-UHFFFAOYSA-N
XLogP2.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2,3-dimethylcyclopentyl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(2,3-dimethylcyclopentyl)amino]methyl]thiophene-2-carboxylic acid (CID 103254766) is 5-[[(2,3-dimethylcyclopentyl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(2,3-dimethylcyclopentyl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(2,3-dimethylcyclopentyl)amino]methyl]thiophene-2-carboxylic acid is CC1CCC(NCc2ccc(C(=O)O)s2)C1C.
What is the InChIKey of 5-[[(2,3-dimethylcyclopentyl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is NYGCDXUADLLWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-8-3-5-11(9(8)2)14-7-10-4-6-12(17-10)13(15)16/h4,6,8-9,11,14H,3,5,7H2,1-2H3,(H,15,16).
What are the key properties of 5-[[(2,3-dimethylcyclopentyl)amino]methyl]thiophene-2-carboxylic acid?
5-[[(2,3-dimethylcyclopentyl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 253.37 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2,3-dimethylcyclopentyl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103254766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).