3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoic acid

C18H16N4O2S — CID 53270244

IUPAC3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoic acid
SMILESCCc1ccc(-c2c(C#N)c(N)nc(SCCC(=O)O)c2C#N)cc1
InChIInChI=1S/C18H16N4O2S/c1-2-11-3-5-12(6-4-11)16-13(9-19)17(21)22-18(14(16)10-20)25-8-7-15(23)24/h3-6H,2,7-8H2,1H3,(H2,21,22)(H,23,24)
InChIKeyHDRJNNBVTNWSHC-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.20
Rot. Bonds6

About 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoic acid

3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoic acid (PubChem CID 53270244) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoic acid
PubChem CID53270244
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoic acid
SMILESCCc1ccc(-c2c(C#N)c(N)nc(SCCC(=O)O)c2C#N)cc1
InChIInChI=1S/C18H16N4O2S/c1-2-11-3-5-12(6-4-11)16-13(9-19)17(21)22-18(14(16)10-20)25-8-7-15(23)24/h3-6H,2,7-8H2,1H3,(H2,21,22)(H,23,24)
InChIKeyHDRJNNBVTNWSHC-UHFFFAOYSA-N
XLogP3.20
TPSA123.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoic acid (CID 53270244) is 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoic acid is CCc1ccc(-c2c(C#N)c(N)nc(SCCC(=O)O)c2C#N)cc1.
What is the InChIKey of 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoic acid?
The InChIKey is HDRJNNBVTNWSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-2-11-3-5-12(6-4-11)16-13(9-19)17(21)22-18(14(16)10-20)25-8-7-15(23)24/h3-6H,2,7-8H2,1H3,(H2,21,22)(H,23,24).
What are the key properties of 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoic acid?
3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoic acid has a molecular weight of 352.42 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoic acid is sourced from PubChem (CID 53270244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).