3-[(2-carbamoyl-4-pyridinyl)sulfanyl]propanoic acid

C9H10N2O3S — CID 43517555

IUPAC3-[(2-carbamoyl-4-pyridinyl)sulfanyl]propanoic acid
SMILESNC(=O)c1cc(SCCC(=O)O)ccn1
InChIInChI=1S/C9H10N2O3S/c10-9(14)7-5-6(1-3-11-7)15-4-2-8(12)13/h1,3,5H,2,4H2,(H2,10,14)(H,12,13)
InChIKeyIBVBERBJQRBLJS-UHFFFAOYSA-N
MW226.26 g/mol
LogP0.75
Rot. Bonds5

About 3-[(2-carbamoyl-4-pyridinyl)sulfanyl]propanoic acid

3-[(2-carbamoyl-4-pyridinyl)sulfanyl]propanoic acid (PubChem CID 43517555) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is 3-[(2-carbamoyl-4-pyridinyl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-carbamoyl-4-pyridinyl)sulfanyl]propanoic acid
PubChem CID43517555
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC Name3-[(2-carbamoyl-4-pyridinyl)sulfanyl]propanoic acid
SMILESNC(=O)c1cc(SCCC(=O)O)ccn1
InChIInChI=1S/C9H10N2O3S/c10-9(14)7-5-6(1-3-11-7)15-4-2-8(12)13/h1,3,5H,2,4H2,(H2,10,14)(H,12,13)
InChIKeyIBVBERBJQRBLJS-UHFFFAOYSA-N
XLogP0.75
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(2-carbamoyl-4-pyridinyl)sulfanyl]propanoic 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 3-[(2-carbamoyl-4-pyridinyl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(2-carbamoyl-4-pyridinyl)sulfanyl]propanoic acid (CID 43517555) is 3-[(2-carbamoyl-4-pyridinyl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(2-carbamoyl-4-pyridinyl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(2-carbamoyl-4-pyridinyl)sulfanyl]propanoic acid is NC(=O)c1cc(SCCC(=O)O)ccn1.
What is the InChIKey of 3-[(2-carbamoyl-4-pyridinyl)sulfanyl]propanoic acid?
The InChIKey is IBVBERBJQRBLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S/c10-9(14)7-5-6(1-3-11-7)15-4-2-8(12)13/h1,3,5H,2,4H2,(H2,10,14)(H,12,13).
What are the key properties of 3-[(2-carbamoyl-4-pyridinyl)sulfanyl]propanoic acid?
3-[(2-carbamoyl-4-pyridinyl)sulfanyl]propanoic acid has a molecular weight of 226.26 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-carbamoyl-4-pyridinyl)sulfanyl]propanoic acid is sourced from PubChem (CID 43517555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).