2-amino-6-benzylsulfanyl-4-[5-(2-nitrophenyl)furan-2-yl]pyridine-3,5-dicarbonitrile

C24H15N5O3S — CID 2833656

IUPAC2-amino-6-benzylsulfanyl-4-[5-(2-nitrophenyl)furan-2-yl]pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCc2ccccc2)c(C#N)c1-c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C24H15N5O3S/c25-12-17-22(21-11-10-20(32-21)16-8-4-5-9-19(16)29(30)31)18(13-26)24(28-23(17)27)33-14-15-6-2-1-3-7-15/h1-11H,14H2,(H2,27,28)
InChIKeyBVSJBLYEIRHIIY-UHFFFAOYSA-N
MW453.48 g/mol
LogP5.53
Rot. Bonds6

About 2-amino-6-benzylsulfanyl-4-[5-(2-nitrophenyl)furan-2-yl]pyridine-3,5-dicarbonitrile

2-amino-6-benzylsulfanyl-4-[5-(2-nitrophenyl)furan-2-yl]pyridine-3,5-dicarbonitrile (PubChem CID 2833656) has the molecular formula C24H15N5O3S and a molecular weight of 453.48 g/mol. Its IUPAC name is 2-amino-6-benzylsulfanyl-4-[5-(2-nitrophenyl)furan-2-yl]pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-benzylsulfanyl-4-[5-(2-nitrophenyl)furan-2-yl]pyridine-3,5-dicarbonitrile
PubChem CID2833656
Molecular FormulaC24H15N5O3S
Molecular Weight453.48 g/mol
Exact Mass453.09
IUPAC Name2-amino-6-benzylsulfanyl-4-[5-(2-nitrophenyl)furan-2-yl]pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCc2ccccc2)c(C#N)c1-c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C24H15N5O3S/c25-12-17-22(21-11-10-20(32-21)16-8-4-5-9-19(16)29(30)31)18(13-26)24(28-23(17)27)33-14-15-6-2-1-3-7-15/h1-11H,14H2,(H2,27,28)
InChIKeyBVSJBLYEIRHIIY-UHFFFAOYSA-N
XLogP5.53
TPSA142.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.48
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-benzylsulfanyl-4-[5-(2-nitrophenyl)furan-2-yl]pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-benzylsulfanyl-4-[5-(2-nitrophenyl)furan-2-yl]pyridine-3,5-dicarbonitrile (CID 2833656) is 2-amino-6-benzylsulfanyl-4-[5-(2-nitrophenyl)furan-2-yl]pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-benzylsulfanyl-4-[5-(2-nitrophenyl)furan-2-yl]pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-benzylsulfanyl-4-[5-(2-nitrophenyl)furan-2-yl]pyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SCc2ccccc2)c(C#N)c1-c1ccc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of 2-amino-6-benzylsulfanyl-4-[5-(2-nitrophenyl)furan-2-yl]pyridine-3,5-dicarbonitrile?
The InChIKey is BVSJBLYEIRHIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N5O3S/c25-12-17-22(21-11-10-20(32-21)16-8-4-5-9-19(16)29(30)31)18(13-26)24(28-23(17)27)33-14-15-6-2-1-3-7-15/h1-11H,14H2,(H2,27,28).
What are the key properties of 2-amino-6-benzylsulfanyl-4-[5-(2-nitrophenyl)furan-2-yl]pyridine-3,5-dicarbonitrile?
2-amino-6-benzylsulfanyl-4-[5-(2-nitrophenyl)furan-2-yl]pyridine-3,5-dicarbonitrile has a molecular weight of 453.48 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-benzylsulfanyl-4-[5-(2-nitrophenyl)furan-2-yl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 2833656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).