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

C17H13N7OS — CID 16738366

IUPAC4-amino-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-iminopyridazine-3,5-dicarbonitrile
SMILES[H]/N=c1\c(C#N)c(N)c(C#N)nn1-c1sc2c(c1C#N)CC(C)(C)CC2=O
InChIInChI=1S/C17H13N7OS/c1-17(2)3-8-9(5-18)16(26-14(8)12(25)4-17)24-15(22)10(6-19)13(21)11(7-20)23-24/h22H,3-4,21H2,1-2H3/b22-15+
InChIKeyDPPOVOPNLPMNRI-PXLXIMEGSA-N
MW363.41 g/mol
LogP1.77
Rot. Bonds1

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

4-amino-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-iminopyridazine-3,5-dicarbonitrile (PubChem CID 16738366) has the molecular formula C17H13N7OS and a molecular weight of 363.41 g/mol. Its IUPAC name is 4-amino-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-iminopyridazine-3,5-dicarbonitrile.

Molecular Properties

Compound Name4-amino-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-iminopyridazine-3,5-dicarbonitrile
PubChem CID16738366
Molecular FormulaC17H13N7OS
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Name4-amino-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-iminopyridazine-3,5-dicarbonitrile
SMILES[H]/N=c1\c(C#N)c(N)c(C#N)nn1-c1sc2c(c1C#N)CC(C)(C)CC2=O
InChIInChI=1S/C17H13N7OS/c1-17(2)3-8-9(5-18)16(26-14(8)12(25)4-17)24-15(22)10(6-19)13(21)11(7-20)23-24/h22H,3-4,21H2,1-2H3/b22-15+
InChIKeyDPPOVOPNLPMNRI-PXLXIMEGSA-N
XLogP1.77
TPSA156.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.77
H-Bond Donors ≤ 52
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-iminopyridazine-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-iminopyridazine-3,5-dicarbonitrile (CID 16738366) is 4-amino-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-iminopyridazine-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-iminopyridazine-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-iminopyridazine-3,5-dicarbonitrile is [H]/N=c1\c(C#N)c(N)c(C#N)nn1-c1sc2c(c1C#N)CC(C)(C)CC2=O.
What is the InChIKey of 4-amino-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-iminopyridazine-3,5-dicarbonitrile?
The InChIKey is DPPOVOPNLPMNRI-PXLXIMEGSA-N. The full InChI is InChI=1S/C17H13N7OS/c1-17(2)3-8-9(5-18)16(26-14(8)12(25)4-17)24-15(22)10(6-19)13(21)11(7-20)23-24/h22H,3-4,21H2,1-2H3/b22-15+.
What are the key properties of 4-amino-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-iminopyridazine-3,5-dicarbonitrile?
4-amino-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-iminopyridazine-3,5-dicarbonitrile has a molecular weight of 363.41 g/mol, XLogP of 1.77, 1 rotatable bonds, 2 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-iminopyridazine-3,5-dicarbonitrile is sourced from PubChem (CID 16738366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).