ethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate

C20H19N5O3S — CID 16737633

IUPACethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate
SMILES[H]/N=c1\c(C#N)c(C)c(C(=O)OCC)nn1-c1sc2c(c1C#N)CC(C)(C)CC2=O
InChIInChI=1S/C20H19N5O3S/c1-5-28-19(27)15-10(2)12(8-21)17(23)25(24-15)18-13(9-22)11-6-20(3,4)7-14(26)16(11)29-18/h23H,5-7H2,1-4H3/b23-17+
InChIKeyOYSPDPVEUGZZKL-HAVVHWLPSA-N
MW409.47 g/mol
LogP2.80
Rot. Bonds3

About ethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate

ethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate (PubChem CID 16737633) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is ethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate
PubChem CID16737633
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Nameethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate
SMILES[H]/N=c1\c(C#N)c(C)c(C(=O)OCC)nn1-c1sc2c(c1C#N)CC(C)(C)CC2=O
InChIInChI=1S/C20H19N5O3S/c1-5-28-19(27)15-10(2)12(8-21)17(23)25(24-15)18-13(9-22)11-6-20(3,4)7-14(26)16(11)29-18/h23H,5-7H2,1-4H3/b23-17+
InChIKeyOYSPDPVEUGZZKL-HAVVHWLPSA-N
XLogP2.80
TPSA132.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 5-cyano-1-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate
CID 10501922
Ethyl 4-amino-5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-iminopyridazine-3-carboxylate
CID 16735177
ethyl (2E)-2-cyano-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]acetate
CID 16735675
diethyl (Z,4E)-2-cyano-4-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]-3-methylpent-2-enedioate
CID 16736269
6-Acetyl-2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-methyl-3-oxopyridazine-4-carbonitrile
CID 16738171
Ethyl 4-amino-5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-oxopyridazine-3-carboxylate
CID 16738173
ethyl (2E)-4,4-dicyano-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]-3-methylbut-3-enoate
CID 16738176
4-Amino-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-iminopyridazine-3,5-dicarbonitrile
CID 16738366
Ethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-6-oxopyridazine-3-carboxylate
CID 16738367
6-Acetyl-2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-3-imino-5-methylpyridazine-4-carbonitrile
CID 16738371
2-(1-Acetyl-5-amino-4-iminothieno[3,4-d]pyridazin-3-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile
CID 135611146

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate (CID 16737633) is ethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate is [H]/N=c1\c(C#N)c(C)c(C(=O)OCC)nn1-c1sc2c(c1C#N)CC(C)(C)CC2=O.
What is the InChIKey of ethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate?
The InChIKey is OYSPDPVEUGZZKL-HAVVHWLPSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-5-28-19(27)15-10(2)12(8-21)17(23)25(24-15)18-13(9-22)11-6-20(3,4)7-14(26)16(11)29-18/h23H,5-7H2,1-4H3/b23-17+.
What are the key properties of ethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate?
ethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate has a molecular weight of 409.47 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-imino-4-methylpyridazine-3-carboxylate is sourced from PubChem (CID 16737633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).