2-amino-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-(3,4,5-trimethoxyphenyl)pyridine-3,5-dicarbonitrile

C21H19N5O5S — CID 18893835

IUPAC2-amino-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-(3,4,5-trimethoxyphenyl)pyridine-3,5-dicarbonitrile
SMILESCOc1cc(-c2c(C#N)c(N)nc(SC3CC(=O)N(C)C3=O)c2C#N)cc(OC)c1OC
InChIInChI=1S/C21H19N5O5S/c1-26-16(27)7-15(21(26)28)32-20-12(9-23)17(11(8-22)19(24)25-20)10-5-13(29-2)18(31-4)14(6-10)30-3/h5-6,15H,7H2,1-4H3,(H2,24,25)
InChIKeySJRVGAFXHDCPCZ-UHFFFAOYSA-N
MW453.48 g/mol
LogP1.95
Rot. Bonds6

About 2-amino-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-(3,4,5-trimethoxyphenyl)pyridine-3,5-dicarbonitrile

2-amino-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-(3,4,5-trimethoxyphenyl)pyridine-3,5-dicarbonitrile (PubChem CID 18893835) has the molecular formula C21H19N5O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is 2-amino-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-(3,4,5-trimethoxyphenyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-(3,4,5-trimethoxyphenyl)pyridine-3,5-dicarbonitrile
PubChem CID18893835
Molecular FormulaC21H19N5O5S
Molecular Weight453.48 g/mol
Exact Mass453.11
IUPAC Name2-amino-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-(3,4,5-trimethoxyphenyl)pyridine-3,5-dicarbonitrile
SMILESCOc1cc(-c2c(C#N)c(N)nc(SC3CC(=O)N(C)C3=O)c2C#N)cc(OC)c1OC
InChIInChI=1S/C21H19N5O5S/c1-26-16(27)7-15(21(26)28)32-20-12(9-23)17(11(8-22)19(24)25-20)10-5-13(29-2)18(31-4)14(6-10)30-3/h5-6,15H,7H2,1-4H3,(H2,24,25)
InChIKeySJRVGAFXHDCPCZ-UHFFFAOYSA-N
XLogP1.95
TPSA151.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-(3,4,5-trimethoxyphenyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-(3,4,5-trimethoxyphenyl)pyridine-3,5-dicarbonitrile (CID 18893835) is 2-amino-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-(3,4,5-trimethoxyphenyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-(3,4,5-trimethoxyphenyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-(3,4,5-trimethoxyphenyl)pyridine-3,5-dicarbonitrile is COc1cc(-c2c(C#N)c(N)nc(SC3CC(=O)N(C)C3=O)c2C#N)cc(OC)c1OC.
What is the InChIKey of 2-amino-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-(3,4,5-trimethoxyphenyl)pyridine-3,5-dicarbonitrile?
The InChIKey is SJRVGAFXHDCPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O5S/c1-26-16(27)7-15(21(26)28)32-20-12(9-23)17(11(8-22)19(24)25-20)10-5-13(29-2)18(31-4)14(6-10)30-3/h5-6,15H,7H2,1-4H3,(H2,24,25).
What are the key properties of 2-amino-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-(3,4,5-trimethoxyphenyl)pyridine-3,5-dicarbonitrile?
2-amino-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-(3,4,5-trimethoxyphenyl)pyridine-3,5-dicarbonitrile has a molecular weight of 453.48 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-(3,4,5-trimethoxyphenyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 18893835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).