4-amino-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-oxopyridazine-3,5-dicarbonitrile

C17H12N6O2S — CID 16738172

IUPAC4-amino-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-oxopyridazine-3,5-dicarbonitrile
SMILESCC1(C)CC(=O)c2sc(-n3nc(C#N)c(N)c(C#N)c3=O)c(C#N)c2C1
InChIInChI=1S/C17H12N6O2S/c1-17(2)3-8-9(5-18)16(26-14(8)12(24)4-17)23-15(25)10(6-19)13(21)11(7-20)22-23/h3-4,21H2,1-2H3
InChIKeyQCGKIPQXKNAFJF-UHFFFAOYSA-N
MW364.39 g/mol
LogP1.65
Rot. Bonds1

About 4-amino-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-oxopyridazine-3,5-dicarbonitrile

4-amino-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-oxopyridazine-3,5-dicarbonitrile (PubChem CID 16738172) has the molecular formula C17H12N6O2S and a molecular weight of 364.39 g/mol. Its IUPAC name is 4-amino-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-oxopyridazine-3,5-dicarbonitrile.

Molecular Properties

Compound Name4-amino-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-oxopyridazine-3,5-dicarbonitrile
PubChem CID16738172
Molecular FormulaC17H12N6O2S
Molecular Weight364.39 g/mol
Exact Mass364.07
IUPAC Name4-amino-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-oxopyridazine-3,5-dicarbonitrile
SMILESCC1(C)CC(=O)c2sc(-n3nc(C#N)c(N)c(C#N)c3=O)c(C#N)c2C1
InChIInChI=1S/C17H12N6O2S/c1-17(2)3-8-9(5-18)16(26-14(8)12(24)4-17)23-15(25)10(6-19)13(21)11(7-20)22-23/h3-4,21H2,1-2H3
InChIKeyQCGKIPQXKNAFJF-UHFFFAOYSA-N
XLogP1.65
TPSA149.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-oxopyridazine-3,5-dicarbonitrile?
The IUPAC name of 4-amino-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-oxopyridazine-3,5-dicarbonitrile (CID 16738172) is 4-amino-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-oxopyridazine-3,5-dicarbonitrile.
What is the SMILES notation for 4-amino-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-oxopyridazine-3,5-dicarbonitrile?
The canonical SMILES for 4-amino-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-oxopyridazine-3,5-dicarbonitrile is CC1(C)CC(=O)c2sc(-n3nc(C#N)c(N)c(C#N)c3=O)c(C#N)c2C1.
What is the InChIKey of 4-amino-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-oxopyridazine-3,5-dicarbonitrile?
The InChIKey is QCGKIPQXKNAFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O2S/c1-17(2)3-8-9(5-18)16(26-14(8)12(24)4-17)23-15(25)10(6-19)13(21)11(7-20)22-23/h3-4,21H2,1-2H3.
What are the key properties of 4-amino-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-oxopyridazine-3,5-dicarbonitrile?
4-amino-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-oxopyridazine-3,5-dicarbonitrile has a molecular weight of 364.39 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-oxopyridazine-3,5-dicarbonitrile is sourced from PubChem (CID 16738172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).