2-[(6-acetamido-3-pyridinyl)sulfanyl]benzoic acid

C14H12N2O3S — CID 1490633

IUPAC2-[(6-acetamido-3-pyridinyl)sulfanyl]benzoic acid
SMILESCC(=O)Nc1ccc(Sc2ccccc2C(=O)O)cn1
InChIInChI=1S/C14H12N2O3S/c1-9(17)16-13-7-6-10(8-15-13)20-12-5-3-2-4-11(12)14(18)19/h2-8H,1H3,(H,18,19)(H,15,16,17)
InChIKeyFURRGCDQVWCZHU-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.89
Rot. Bonds4

About 2-[(6-acetamido-3-pyridinyl)sulfanyl]benzoic acid

2-[(6-acetamido-3-pyridinyl)sulfanyl]benzoic acid (PubChem CID 1490633) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 2-[(6-acetamido-3-pyridinyl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(6-acetamido-3-pyridinyl)sulfanyl]benzoic acid
PubChem CID1490633
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name2-[(6-acetamido-3-pyridinyl)sulfanyl]benzoic acid
SMILESCC(=O)Nc1ccc(Sc2ccccc2C(=O)O)cn1
InChIInChI=1S/C14H12N2O3S/c1-9(17)16-13-7-6-10(8-15-13)20-12-5-3-2-4-11(12)14(18)19/h2-8H,1H3,(H,18,19)(H,15,16,17)
InChIKeyFURRGCDQVWCZHU-UHFFFAOYSA-N
XLogP2.89
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-acetamido-3-pyridinyl)sulfanyl]benzoic acid?
The IUPAC name of 2-[(6-acetamido-3-pyridinyl)sulfanyl]benzoic acid (CID 1490633) is 2-[(6-acetamido-3-pyridinyl)sulfanyl]benzoic acid.
What is the SMILES notation for 2-[(6-acetamido-3-pyridinyl)sulfanyl]benzoic acid?
The canonical SMILES for 2-[(6-acetamido-3-pyridinyl)sulfanyl]benzoic acid is CC(=O)Nc1ccc(Sc2ccccc2C(=O)O)cn1.
What is the InChIKey of 2-[(6-acetamido-3-pyridinyl)sulfanyl]benzoic acid?
The InChIKey is FURRGCDQVWCZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-9(17)16-13-7-6-10(8-15-13)20-12-5-3-2-4-11(12)14(18)19/h2-8H,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-[(6-acetamido-3-pyridinyl)sulfanyl]benzoic acid?
2-[(6-acetamido-3-pyridinyl)sulfanyl]benzoic acid has a molecular weight of 288.33 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-acetamido-3-pyridinyl)sulfanyl]benzoic acid is sourced from PubChem (CID 1490633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).