3-[[2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid

C18H17N3O3S — CID 4577954

IUPAC3-[[2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid
SMILESCC(C)c1ccc(C#N)c(SCC(=O)Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C18H17N3O3S/c1-11(2)15-7-6-13(9-19)17(21-15)25-10-16(22)20-14-5-3-4-12(8-14)18(23)24/h3-8,11H,10H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyLGSDZUBPJQDUGL-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.51
Rot. Bonds6

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

3-[[2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 4577954) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-[[2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID4577954
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name3-[[2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid
SMILESCC(C)c1ccc(C#N)c(SCC(=O)Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C18H17N3O3S/c1-11(2)15-7-6-13(9-19)17(21-15)25-10-16(22)20-14-5-3-4-12(8-14)18(23)24/h3-8,11H,10H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyLGSDZUBPJQDUGL-UHFFFAOYSA-N
XLogP3.51
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid (CID 4577954) is 3-[[2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid is CC(C)c1ccc(C#N)c(SCC(=O)Nc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is LGSDZUBPJQDUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-11(2)15-7-6-13(9-19)17(21-15)25-10-16(22)20-14-5-3-4-12(8-14)18(23)24/h3-8,11H,10H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 3-[[2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid?
3-[[2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 355.42 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 4577954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).