1-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylic acid

C11H13BrN2O2S — CID 79656489

IUPAC1-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylic acid
SMILESNC1(C(=O)O)CCC(Sc2ccc(Br)cn2)C1
InChIInChI=1S/C11H13BrN2O2S/c12-7-1-2-9(14-6-7)17-8-3-4-11(13,5-8)10(15)16/h1-2,6,8H,3-5,13H2,(H,15,16)
InChIKeyBRNDWNMTAAYISH-UHFFFAOYSA-N
MW317.21 g/mol
LogP2.27
Rot. Bonds3

About 1-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylic acid

1-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylic acid (PubChem CID 79656489) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is 1-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylic acid
PubChem CID79656489
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC Name1-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylic acid
SMILESNC1(C(=O)O)CCC(Sc2ccc(Br)cn2)C1
InChIInChI=1S/C11H13BrN2O2S/c12-7-1-2-9(14-6-7)17-8-3-4-11(13,5-8)10(15)16/h1-2,6,8H,3-5,13H2,(H,15,16)
InChIKeyBRNDWNMTAAYISH-UHFFFAOYSA-N
XLogP2.27
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]cyclopentane-1-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 1-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylic acid (CID 79656489) is 1-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylic acid is NC1(C(=O)O)CCC(Sc2ccc(Br)cn2)C1.
What is the InChIKey of 1-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylic acid?
The InChIKey is BRNDWNMTAAYISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S/c12-7-1-2-9(14-6-7)17-8-3-4-11(13,5-8)10(15)16/h1-2,6,8H,3-5,13H2,(H,15,16).
What are the key properties of 1-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylic acid?
1-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylic acid has a molecular weight of 317.21 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79656489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).