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

C19H17N5O2S — CID 16738371

IUPAC6-acetyl-2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-3-imino-5-methylpyridazine-4-carbonitrile
SMILES[H]/N=c1\c(C#N)c(C)c(C(C)=O)nn1-c1sc2c(c1C#N)CC(C)(C)CC2=O
InChIInChI=1S/C19H17N5O2S/c1-9-12(7-20)17(22)24(23-15(9)10(2)25)18-13(8-21)11-5-19(3,4)6-14(26)16(11)27-18/h22H,5-6H2,1-4H3/b22-17+
InChIKeyUCJNCIBKANUIIT-OQKWZONESA-N
MW379.45 g/mol
LogP2.82
Rot. Bonds2

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

6-acetyl-2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-3-imino-5-methylpyridazine-4-carbonitrile (PubChem CID 16738371) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is 6-acetyl-2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-3-imino-5-methylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name6-acetyl-2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-3-imino-5-methylpyridazine-4-carbonitrile
PubChem CID16738371
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC Name6-acetyl-2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-3-imino-5-methylpyridazine-4-carbonitrile
SMILES[H]/N=c1\c(C#N)c(C)c(C(C)=O)nn1-c1sc2c(c1C#N)CC(C)(C)CC2=O
InChIInChI=1S/C19H17N5O2S/c1-9-12(7-20)17(22)24(23-15(9)10(2)25)18-13(8-21)11-5-19(3,4)6-14(26)16(11)27-18/h22H,5-6H2,1-4H3/b22-17+
InChIKeyUCJNCIBKANUIIT-OQKWZONESA-N
XLogP2.82
TPSA123.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

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
2-(3-Cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-5-imino-4-phenyl-3-sulfanylidene-1,2,4-triazine-6-carbonitrile
CID 16735178
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
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
4-Amino-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-oxopyridazine-3,5-dicarbonitrile
CID 16738172
2-[(3E)-3-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]-4-oxopentan-2-ylidene]propanedinitrile
CID 16738175
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
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 6-acetyl-2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-3-imino-5-methylpyridazine-4-carbonitrile?
The IUPAC name of 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) is 6-acetyl-2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-3-imino-5-methylpyridazine-4-carbonitrile.
What is the SMILES notation for 6-acetyl-2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-3-imino-5-methylpyridazine-4-carbonitrile?
The canonical SMILES for 6-acetyl-2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-3-imino-5-methylpyridazine-4-carbonitrile is [H]/N=c1\c(C#N)c(C)c(C(C)=O)nn1-c1sc2c(c1C#N)CC(C)(C)CC2=O.
What is the InChIKey of 6-acetyl-2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-3-imino-5-methylpyridazine-4-carbonitrile?
The InChIKey is UCJNCIBKANUIIT-OQKWZONESA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-9-12(7-20)17(22)24(23-15(9)10(2)25)18-13(8-21)11-5-19(3,4)6-14(26)16(11)27-18/h22H,5-6H2,1-4H3/b22-17+.
What are the key properties of 6-acetyl-2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-3-imino-5-methylpyridazine-4-carbonitrile?
6-acetyl-2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-3-imino-5-methylpyridazine-4-carbonitrile has a molecular weight of 379.45 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-3-imino-5-methylpyridazine-4-carbonitrile is sourced from PubChem (CID 16738371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).