6-amino-N-[oxo-bis(3-oxobutyl)-λ6-sulfanylidene]-5-(2-trimethylsilylethynyl)pyridine-3-carboxamide

C19H27N3O4SSi — CID 88858349

IUPAC6-amino-N-[oxo-bis(3-oxobutyl)-λ6-sulfanylidene]-5-(2-trimethylsilylethynyl)pyridine-3-carboxamide
SMILESCC(=O)CCS(=O)(CCC(C)=O)=NC(=O)c1cnc(N)c(C#C[Si](C)(C)C)c1
InChIInChI=1S/C19H27N3O4SSi/c1-14(23)6-9-27(26,10-7-15(2)24)22-19(25)17-12-16(18(20)21-13-17)8-11-28(3,4)5/h12-13H,6-7,9-10H2,1-5H3,(H2,20,21)
InChIKeyUNVZHJRGGHALST-UHFFFAOYSA-N
MW421.60 g/mol
LogP2.46
Rot. Bonds7

About 6-amino-N-[oxo-bis(3-oxobutyl)-λ6-sulfanylidene]-5-(2-trimethylsilylethynyl)pyridine-3-carboxamide

6-amino-N-[oxo-bis(3-oxobutyl)-λ6-sulfanylidene]-5-(2-trimethylsilylethynyl)pyridine-3-carboxamide (PubChem CID 88858349) has the molecular formula C19H27N3O4SSi and a molecular weight of 421.60 g/mol. Its IUPAC name is 6-amino-N-[oxo-bis(3-oxobutyl)-λ6-sulfanylidene]-5-(2-trimethylsilylethynyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-amino-N-[oxo-bis(3-oxobutyl)-λ6-sulfanylidene]-5-(2-trimethylsilylethynyl)pyridine-3-carboxamide
PubChem CID88858349
Molecular FormulaC19H27N3O4SSi
Molecular Weight421.60 g/mol
Exact Mass421.15
IUPAC Name6-amino-N-[oxo-bis(3-oxobutyl)-λ6-sulfanylidene]-5-(2-trimethylsilylethynyl)pyridine-3-carboxamide
SMILESCC(=O)CCS(=O)(CCC(C)=O)=NC(=O)c1cnc(N)c(C#C[Si](C)(C)C)c1
InChIInChI=1S/C19H27N3O4SSi/c1-14(23)6-9-27(26,10-7-15(2)24)22-19(25)17-12-16(18(20)21-13-17)8-11-28(3,4)5/h12-13H,6-7,9-10H2,1-5H3,(H2,20,21)
InChIKeyUNVZHJRGGHALST-UHFFFAOYSA-N
XLogP2.46
TPSA119.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.60
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[oxo-bis(3-oxobutyl)-λ6-sulfanylidene]-5-(2-trimethylsilylethynyl)pyridine-3-carboxamide?
The IUPAC name of 6-amino-N-[oxo-bis(3-oxobutyl)-λ6-sulfanylidene]-5-(2-trimethylsilylethynyl)pyridine-3-carboxamide (CID 88858349) is 6-amino-N-[oxo-bis(3-oxobutyl)-λ6-sulfanylidene]-5-(2-trimethylsilylethynyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-amino-N-[oxo-bis(3-oxobutyl)-λ6-sulfanylidene]-5-(2-trimethylsilylethynyl)pyridine-3-carboxamide?
The canonical SMILES for 6-amino-N-[oxo-bis(3-oxobutyl)-λ6-sulfanylidene]-5-(2-trimethylsilylethynyl)pyridine-3-carboxamide is CC(=O)CCS(=O)(CCC(C)=O)=NC(=O)c1cnc(N)c(C#C[Si](C)(C)C)c1.
What is the InChIKey of 6-amino-N-[oxo-bis(3-oxobutyl)-λ6-sulfanylidene]-5-(2-trimethylsilylethynyl)pyridine-3-carboxamide?
The InChIKey is UNVZHJRGGHALST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4SSi/c1-14(23)6-9-27(26,10-7-15(2)24)22-19(25)17-12-16(18(20)21-13-17)8-11-28(3,4)5/h12-13H,6-7,9-10H2,1-5H3,(H2,20,21).
What are the key properties of 6-amino-N-[oxo-bis(3-oxobutyl)-λ6-sulfanylidene]-5-(2-trimethylsilylethynyl)pyridine-3-carboxamide?
6-amino-N-[oxo-bis(3-oxobutyl)-λ6-sulfanylidene]-5-(2-trimethylsilylethynyl)pyridine-3-carboxamide has a molecular weight of 421.60 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[oxo-bis(3-oxobutyl)-λ6-sulfanylidene]-5-(2-trimethylsilylethynyl)pyridine-3-carboxamide is sourced from PubChem (CID 88858349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).