propyl 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]acetate

C16H14N4O3S — CID 3129288

IUPACpropyl 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]acetate
SMILESCCCOC(=O)CSc1nc(N)c(C#N)c(-c2ccco2)c1C#N
InChIInChI=1S/C16H14N4O3S/c1-2-5-23-13(21)9-24-16-11(8-18)14(12-4-3-6-22-12)10(7-17)15(19)20-16/h3-4,6H,2,5,9H2,1H3,(H2,19,20)
InChIKeyWSBYLVCISLWEDH-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.71
Rot. Bonds6

About propyl 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]acetate

propyl 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]acetate (PubChem CID 3129288) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is propyl 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Namepropyl 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]acetate
PubChem CID3129288
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Namepropyl 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]acetate
SMILESCCCOC(=O)CSc1nc(N)c(C#N)c(-c2ccco2)c1C#N
InChIInChI=1S/C16H14N4O3S/c1-2-5-23-13(21)9-24-16-11(8-18)14(12-4-3-6-22-12)10(7-17)15(19)20-16/h3-4,6H,2,5,9H2,1H3,(H2,19,20)
InChIKeyWSBYLVCISLWEDH-UHFFFAOYSA-N
XLogP2.71
TPSA125.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of propyl 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]acetate (CID 3129288) is propyl 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for propyl 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for propyl 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]acetate is CCCOC(=O)CSc1nc(N)c(C#N)c(-c2ccco2)c1C#N.
What is the InChIKey of propyl 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is WSBYLVCISLWEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-2-5-23-13(21)9-24-16-11(8-18)14(12-4-3-6-22-12)10(7-17)15(19)20-16/h3-4,6H,2,5,9H2,1H3,(H2,19,20).
What are the key properties of propyl 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]acetate?
propyl 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 342.38 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 3129288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).