2-amino-6-(furan-2-ylmethylsulfanyl)-4-(2,3,4-trimethoxyphenyl)pyridine-3,5-dicarbonitrile

C21H18N4O4S — CID 25249608

IUPAC2-amino-6-(furan-2-ylmethylsulfanyl)-4-(2,3,4-trimethoxyphenyl)pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc(SCc3ccco3)c2C#N)c(OC)c1OC
InChIInChI=1S/C21H18N4O4S/c1-26-16-7-6-13(18(27-2)19(16)28-3)17-14(9-22)20(24)25-21(15(17)10-23)30-11-12-5-4-8-29-12/h4-8H,11H2,1-3H3,(H2,24,25)
InChIKeyHYZXSKKVFJJNFV-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.99
Rot. Bonds7

About 2-amino-6-(furan-2-ylmethylsulfanyl)-4-(2,3,4-trimethoxyphenyl)pyridine-3,5-dicarbonitrile

2-amino-6-(furan-2-ylmethylsulfanyl)-4-(2,3,4-trimethoxyphenyl)pyridine-3,5-dicarbonitrile (PubChem CID 25249608) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 2-amino-6-(furan-2-ylmethylsulfanyl)-4-(2,3,4-trimethoxyphenyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-(furan-2-ylmethylsulfanyl)-4-(2,3,4-trimethoxyphenyl)pyridine-3,5-dicarbonitrile
PubChem CID25249608
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name2-amino-6-(furan-2-ylmethylsulfanyl)-4-(2,3,4-trimethoxyphenyl)pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc(SCc3ccco3)c2C#N)c(OC)c1OC
InChIInChI=1S/C21H18N4O4S/c1-26-16-7-6-13(18(27-2)19(16)28-3)17-14(9-22)20(24)25-21(15(17)10-23)30-11-12-5-4-8-29-12/h4-8H,11H2,1-3H3,(H2,24,25)
InChIKeyHYZXSKKVFJJNFV-UHFFFAOYSA-N
XLogP3.99
TPSA127.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(furan-2-ylmethylsulfanyl)-4-(2,3,4-trimethoxyphenyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-(furan-2-ylmethylsulfanyl)-4-(2,3,4-trimethoxyphenyl)pyridine-3,5-dicarbonitrile (CID 25249608) is 2-amino-6-(furan-2-ylmethylsulfanyl)-4-(2,3,4-trimethoxyphenyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-(furan-2-ylmethylsulfanyl)-4-(2,3,4-trimethoxyphenyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-(furan-2-ylmethylsulfanyl)-4-(2,3,4-trimethoxyphenyl)pyridine-3,5-dicarbonitrile is COc1ccc(-c2c(C#N)c(N)nc(SCc3ccco3)c2C#N)c(OC)c1OC.
What is the InChIKey of 2-amino-6-(furan-2-ylmethylsulfanyl)-4-(2,3,4-trimethoxyphenyl)pyridine-3,5-dicarbonitrile?
The InChIKey is HYZXSKKVFJJNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-26-16-7-6-13(18(27-2)19(16)28-3)17-14(9-22)20(24)25-21(15(17)10-23)30-11-12-5-4-8-29-12/h4-8H,11H2,1-3H3,(H2,24,25).
What are the key properties of 2-amino-6-(furan-2-ylmethylsulfanyl)-4-(2,3,4-trimethoxyphenyl)pyridine-3,5-dicarbonitrile?
2-amino-6-(furan-2-ylmethylsulfanyl)-4-(2,3,4-trimethoxyphenyl)pyridine-3,5-dicarbonitrile has a molecular weight of 422.47 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(furan-2-ylmethylsulfanyl)-4-(2,3,4-trimethoxyphenyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 25249608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).