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

C19H18N6O3S — CID 16735177

IUPACethyl 4-amino-5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-iminopyridazine-3-carboxylate
SMILES[H]/N=c1\c(C#N)c(N)c(C(=O)OCC)nn1-c1sc2c(c1C#N)CC(C)(C)CC2=O
InChIInChI=1S/C19H18N6O3S/c1-4-28-18(27)14-13(22)11(8-21)16(23)25(24-14)17-10(7-20)9-5-19(2,3)6-12(26)15(9)29-17/h23H,4-6,22H2,1-3H3/b23-16+
InChIKeyFNBLXCVHVBBSET-XQNSMLJCSA-N
MW410.46 g/mol
LogP2.07
Rot. Bonds3

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

ethyl 4-amino-5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-iminopyridazine-3-carboxylate (PubChem CID 16735177) has the molecular formula C19H18N6O3S and a molecular weight of 410.46 g/mol. Its IUPAC name is ethyl 4-amino-5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-iminopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-iminopyridazine-3-carboxylate
PubChem CID16735177
Molecular FormulaC19H18N6O3S
Molecular Weight410.46 g/mol
Exact Mass410.12
IUPAC Nameethyl 4-amino-5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-iminopyridazine-3-carboxylate
SMILES[H]/N=c1\c(C#N)c(N)c(C(=O)OCC)nn1-c1sc2c(c1C#N)CC(C)(C)CC2=O
InChIInChI=1S/C19H18N6O3S/c1-4-28-18(27)14-13(22)11(8-21)16(23)25(24-14)17-10(7-20)9-5-19(2,3)6-12(26)15(9)29-17/h23H,4-6,22H2,1-3H3/b23-16+
InChIKeyFNBLXCVHVBBSET-XQNSMLJCSA-N
XLogP2.07
TPSA158.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-iminopyridazine-3-carboxylate?
The IUPAC name of 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) is ethyl 4-amino-5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-iminopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-iminopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-amino-5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-iminopyridazine-3-carboxylate is [H]/N=c1\c(C#N)c(N)c(C(=O)OCC)nn1-c1sc2c(c1C#N)CC(C)(C)CC2=O.
What is the InChIKey of ethyl 4-amino-5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-iminopyridazine-3-carboxylate?
The InChIKey is FNBLXCVHVBBSET-XQNSMLJCSA-N. The full InChI is InChI=1S/C19H18N6O3S/c1-4-28-18(27)14-13(22)11(8-21)16(23)25(24-14)17-10(7-20)9-5-19(2,3)6-12(26)15(9)29-17/h23H,4-6,22H2,1-3H3/b23-16+.
What are the key properties of ethyl 4-amino-5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-iminopyridazine-3-carboxylate?
ethyl 4-amino-5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-iminopyridazine-3-carboxylate has a molecular weight of 410.46 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-cyano-1-(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)-6-iminopyridazine-3-carboxylate is sourced from PubChem (CID 16735177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).