4-[[2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoic acid

C19H19N3O3S — CID 4547362

IUPAC4-[[2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoic acid
SMILESCC(C)Cc1ccc(C#N)c(SCC(=O)Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C19H19N3O3S/c1-12(2)9-16-8-5-14(10-20)18(22-16)26-11-17(23)21-15-6-3-13(4-7-15)19(24)25/h3-8,12H,9,11H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyNADXRZQCORVMGS-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.58
Rot. Bonds7

About 4-[[2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoic acid

4-[[2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 4547362) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 4-[[2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoic acid
PubChem CID4547362
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name4-[[2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoic acid
SMILESCC(C)Cc1ccc(C#N)c(SCC(=O)Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C19H19N3O3S/c1-12(2)9-16-8-5-14(10-20)18(22-16)26-11-17(23)21-15-6-3-13(4-7-15)19(24)25/h3-8,12H,9,11H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyNADXRZQCORVMGS-UHFFFAOYSA-N
XLogP3.58
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoic acid (CID 4547362) is 4-[[2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoic acid is CC(C)Cc1ccc(C#N)c(SCC(=O)Nc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is NADXRZQCORVMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-12(2)9-16-8-5-14(10-20)18(22-16)26-11-17(23)21-15-6-3-13(4-7-15)19(24)25/h3-8,12H,9,11H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 4-[[2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoic acid?
4-[[2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 369.45 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 4547362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).