2-(1-acetyl-5-amino-4-oxothieno[3,4-d]pyridazin-3-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile

C19H16N4O3S2 — CID 16737634

IUPAC2-(1-acetyl-5-amino-4-oxothieno[3,4-d]pyridazin-3-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile
SMILESCC(=O)c1nn(-c2sc3c(c2C#N)CC(C)(C)CC3=O)c(=O)c2c(N)scc12
InChIInChI=1S/C19H16N4O3S2/c1-8(24)14-11-7-27-16(21)13(11)17(26)23(22-14)18-10(6-20)9-4-19(2,3)5-12(25)15(9)28-18/h7H,4-5,21H2,1-3H3
InChIKeyJQPBAMUXWIRUFF-UHFFFAOYSA-N
MW412.50 g/mol
LogP3.32
Rot. Bonds2

About 2-(1-acetyl-5-amino-4-oxothieno[3,4-d]pyridazin-3-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile

2-(1-acetyl-5-amino-4-oxothieno[3,4-d]pyridazin-3-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile (PubChem CID 16737634) has the molecular formula C19H16N4O3S2 and a molecular weight of 412.50 g/mol. Its IUPAC name is 2-(1-acetyl-5-amino-4-oxothieno[3,4-d]pyridazin-3-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(1-acetyl-5-amino-4-oxothieno[3,4-d]pyridazin-3-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile
PubChem CID16737634
Molecular FormulaC19H16N4O3S2
Molecular Weight412.50 g/mol
Exact Mass412.07
IUPAC Name2-(1-acetyl-5-amino-4-oxothieno[3,4-d]pyridazin-3-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile
SMILESCC(=O)c1nn(-c2sc3c(c2C#N)CC(C)(C)CC3=O)c(=O)c2c(N)scc12
InChIInChI=1S/C19H16N4O3S2/c1-8(24)14-11-7-27-16(21)13(11)17(26)23(22-14)18-10(6-20)9-4-19(2,3)5-12(25)15(9)28-18/h7H,4-5,21H2,1-3H3
InChIKeyJQPBAMUXWIRUFF-UHFFFAOYSA-N
XLogP3.32
TPSA118.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(1-acetyl-5-amino-4-oxothieno[3,4-d]pyridazin-3-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile with MolForge

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Related Compounds

2-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazole-5-carbohydrazide
CID 11338996
5-acetyl-N-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-4-methyl-2-(2-oxopropylsulfanyl)thiophene-3-carboxamide
CID 11488345
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-(5-ethanehydrazonoyl-4-methyl-3-oxo-1H-thieno[2,3-c]pyrazol-2-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile
CID 135440389
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 2-(1-acetyl-5-amino-4-oxothieno[3,4-d]pyridazin-3-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-(1-acetyl-5-amino-4-oxothieno[3,4-d]pyridazin-3-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile (CID 16737634) is 2-(1-acetyl-5-amino-4-oxothieno[3,4-d]pyridazin-3-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-(1-acetyl-5-amino-4-oxothieno[3,4-d]pyridazin-3-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-(1-acetyl-5-amino-4-oxothieno[3,4-d]pyridazin-3-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile is CC(=O)c1nn(-c2sc3c(c2C#N)CC(C)(C)CC3=O)c(=O)c2c(N)scc12.
What is the InChIKey of 2-(1-acetyl-5-amino-4-oxothieno[3,4-d]pyridazin-3-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile?
The InChIKey is JQPBAMUXWIRUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S2/c1-8(24)14-11-7-27-16(21)13(11)17(26)23(22-14)18-10(6-20)9-4-19(2,3)5-12(25)15(9)28-18/h7H,4-5,21H2,1-3H3.
What are the key properties of 2-(1-acetyl-5-amino-4-oxothieno[3,4-d]pyridazin-3-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile?
2-(1-acetyl-5-amino-4-oxothieno[3,4-d]pyridazin-3-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile has a molecular weight of 412.50 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetyl-5-amino-4-oxothieno[3,4-d]pyridazin-3-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 16737634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).