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

C19H17N5O2S2 — CID 135611146

IUPAC2-(1-acetyl-5-amino-4-iminothieno[3,4-d]pyridazin-3-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile
SMILES[H]/N=c1/c2c(N)scc2c(C(C)=O)nn1-c1sc2c(c1C#N)CC(C)(C)CC2=O
InChIInChI=1S/C19H17N5O2S2/c1-8(25)14-11-7-27-17(22)13(11)16(21)24(23-14)18-10(6-20)9-4-19(2,3)5-12(26)15(9)28-18/h7,21H,4-5,22H2,1-3H3/b21-16-
InChIKeyXXDHNPIOAPSONX-PGMHBOJBSA-N
MW411.51 g/mol
LogP3.44
Rot. Bonds2

About 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

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 (PubChem CID 135611146) has the molecular formula C19H17N5O2S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(1-acetyl-5-amino-4-iminothieno[3,4-d]pyridazin-3-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile
PubChem CID135611146
Molecular FormulaC19H17N5O2S2
Molecular Weight411.51 g/mol
Exact Mass411.08
IUPAC Name2-(1-acetyl-5-amino-4-iminothieno[3,4-d]pyridazin-3-yl)-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile
SMILES[H]/N=c1/c2c(N)scc2c(C(C)=O)nn1-c1sc2c(c1C#N)CC(C)(C)CC2=O
InChIInChI=1S/C19H17N5O2S2/c1-8(25)14-11-7-27-17(22)13(11)16(21)24(23-14)18-10(6-20)9-4-19(2,3)5-12(26)15(9)28-18/h7,21H,4-5,22H2,1-3H3/b21-16-
InChIKeyXXDHNPIOAPSONX-PGMHBOJBSA-N
XLogP3.44
TPSA125.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=c1/c2c(N)scc2c(C(C)=O)nn1-c1sc2c(c1C#N)CC(C)(C)CC2=O.
What is the InChIKey of 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?
The InChIKey is XXDHNPIOAPSONX-PGMHBOJBSA-N. The full InChI is InChI=1S/C19H17N5O2S2/c1-8(25)14-11-7-27-17(22)13(11)16(21)24(23-14)18-10(6-20)9-4-19(2,3)5-12(26)15(9)28-18/h7,21H,4-5,22H2,1-3H3/b21-16-.
What are the key properties of 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?
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 has a molecular weight of 411.51 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135611146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).