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

C20H14N4O3S — CID 658709

IUPACbenzyl 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]acetate
SMILESN#Cc1c(N)nc(SCC(=O)OCc2ccccc2)c(C#N)c1-c1ccco1
InChIInChI=1S/C20H14N4O3S/c21-9-14-18(16-7-4-8-26-16)15(10-22)20(24-19(14)23)28-12-17(25)27-11-13-5-2-1-3-6-13/h1-8H,11-12H2,(H2,23,24)
InChIKeyWSBQCJPRFHXMGA-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.50
Rot. Bonds6

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

benzyl 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]acetate (PubChem CID 658709) has the molecular formula C20H14N4O3S and a molecular weight of 390.42 g/mol. Its IUPAC name is benzyl 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]acetate
PubChem CID658709
Molecular FormulaC20H14N4O3S
Molecular Weight390.42 g/mol
Exact Mass390.08
IUPAC Namebenzyl 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]acetate
SMILESN#Cc1c(N)nc(SCC(=O)OCc2ccccc2)c(C#N)c1-c1ccco1
InChIInChI=1S/C20H14N4O3S/c21-9-14-18(16-7-4-8-26-16)15(10-22)20(24-19(14)23)28-12-17(25)27-11-13-5-2-1-3-6-13/h1-8H,11-12H2,(H2,23,24)
InChIKeyWSBQCJPRFHXMGA-UHFFFAOYSA-N
XLogP3.50
TPSA125.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of benzyl 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]acetate (CID 658709) is benzyl 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for benzyl 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]acetate is N#Cc1c(N)nc(SCC(=O)OCc2ccccc2)c(C#N)c1-c1ccco1.
What is the InChIKey of benzyl 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is WSBQCJPRFHXMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O3S/c21-9-14-18(16-7-4-8-26-16)15(10-22)20(24-19(14)23)28-12-17(25)27-11-13-5-2-1-3-6-13/h1-8H,11-12H2,(H2,23,24).
What are the key properties of benzyl 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]acetate?
benzyl 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 390.42 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 658709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).