2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanylpropanoyl]amino]pyridine-4-carboxylic acid

C17H16N2O5S — CID 57340116

IUPAC2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanylpropanoyl]amino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(NC(=O)C(CS)Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H16N2O5S/c20-16(19-15-7-11(17(21)22)3-4-18-15)12(8-25)5-10-1-2-13-14(6-10)24-9-23-13/h1-4,6-7,12,25H,5,8-9H2,(H,21,22)(H,18,19,20)
InChIKeyZAYABIOMDQLHPM-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.24
Rot. Bonds6

About 2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanylpropanoyl]amino]pyridine-4-carboxylic acid

2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanylpropanoyl]amino]pyridine-4-carboxylic acid (PubChem CID 57340116) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is 2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanylpropanoyl]amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanylpropanoyl]amino]pyridine-4-carboxylic acid
PubChem CID57340116
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanylpropanoyl]amino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(NC(=O)C(CS)Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H16N2O5S/c20-16(19-15-7-11(17(21)22)3-4-18-15)12(8-25)5-10-1-2-13-14(6-10)24-9-23-13/h1-4,6-7,12,25H,5,8-9H2,(H,21,22)(H,18,19,20)
InChIKeyZAYABIOMDQLHPM-UHFFFAOYSA-N
XLogP2.24
TPSA97.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanylpropanoyl]amino]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanylpropanoyl]amino]pyridine-4-carboxylic acid (CID 57340116) is 2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanylpropanoyl]amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanylpropanoyl]amino]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanylpropanoyl]amino]pyridine-4-carboxylic acid is O=C(O)c1ccnc(NC(=O)C(CS)Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanylpropanoyl]amino]pyridine-4-carboxylic acid?
The InChIKey is ZAYABIOMDQLHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c20-16(19-15-7-11(17(21)22)3-4-18-15)12(8-25)5-10-1-2-13-14(6-10)24-9-23-13/h1-4,6-7,12,25H,5,8-9H2,(H,21,22)(H,18,19,20).
What are the key properties of 2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanylpropanoyl]amino]pyridine-4-carboxylic acid?
2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanylpropanoyl]amino]pyridine-4-carboxylic acid has a molecular weight of 360.39 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanylpropanoyl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 57340116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).