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

C18H17N3O3S — CID 5093523

IUPAC4-[[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid
SMILESCCCc1ccc(C#N)c(SCC(=O)Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C18H17N3O3S/c1-2-3-14-9-6-13(10-19)17(21-14)25-11-16(22)20-15-7-4-12(5-8-15)18(23)24/h4-9H,2-3,11H2,1H3,(H,20,22)(H,23,24)
InChIKeyXFPDGLLTGAQCLS-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.33
Rot. Bonds7

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

4-[[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 5093523) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 4-[[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID5093523
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name4-[[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid
SMILESCCCc1ccc(C#N)c(SCC(=O)Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C18H17N3O3S/c1-2-3-14-9-6-13(10-19)17(21-14)25-11-16(22)20-15-7-4-12(5-8-15)18(23)24/h4-9H,2-3,11H2,1H3,(H,20,22)(H,23,24)
InChIKeyXFPDGLLTGAQCLS-UHFFFAOYSA-N
XLogP3.33
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.33
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-propyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid (CID 5093523) is 4-[[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid is CCCc1ccc(C#N)c(SCC(=O)Nc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is XFPDGLLTGAQCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-2-3-14-9-6-13(10-19)17(21-14)25-11-16(22)20-15-7-4-12(5-8-15)18(23)24/h4-9H,2-3,11H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 4-[[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid?
4-[[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 355.42 g/mol, XLogP of 3.33, 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-propyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 5093523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).