5-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid

C18H20N2O2S — CID 156826658

IUPAC5-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid
SMILESCCc1nc(N2CC3CC3C2)ccc1Cc1ccc(C(=O)O)s1
InChIInChI=1S/C18H20N2O2S/c1-2-15-11(8-14-4-5-16(23-14)18(21)22)3-6-17(19-15)20-9-12-7-13(12)10-20/h3-6,12-13H,2,7-10H2,1H3,(H,21,22)
InChIKeyVPBNPFVXASFDJF-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.45
Rot. Bonds5

About 5-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid

5-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid (PubChem CID 156826658) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 5-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid
PubChem CID156826658
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name5-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid
SMILESCCc1nc(N2CC3CC3C2)ccc1Cc1ccc(C(=O)O)s1
InChIInChI=1S/C18H20N2O2S/c1-2-15-11(8-14-4-5-16(23-14)18(21)22)3-6-17(19-15)20-9-12-7-13(12)10-20/h3-6,12-13H,2,7-10H2,1H3,(H,21,22)
InChIKeyVPBNPFVXASFDJF-UHFFFAOYSA-N
XLogP3.45
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid (CID 156826658) is 5-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid is CCc1nc(N2CC3CC3C2)ccc1Cc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid?
The InChIKey is VPBNPFVXASFDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-2-15-11(8-14-4-5-16(23-14)18(21)22)3-6-17(19-15)20-9-12-7-13(12)10-20/h3-6,12-13H,2,7-10H2,1H3,(H,21,22).
What are the key properties of 5-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid?
5-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid has a molecular weight of 328.44 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 156826658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).