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

C20H19N5O3S — CID 16738176

IUPACethyl (2E)-4,4-dicyano-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]-3-methylbut-3-enoate
SMILESCCOC(=O)/C(=N/Nc1sc2c(c1C#N)CC(C)(C)CC2=O)C(C)=C(C#N)C#N
InChIInChI=1S/C20H19N5O3S/c1-5-28-19(27)16(11(2)12(8-21)9-22)24-25-18-14(10-23)13-6-20(3,4)7-15(26)17(13)29-18/h25H,5-7H2,1-4H3/b24-16+
InChIKeyMUIJAZZLANIBBH-LFVJCYFKSA-N
MW409.47 g/mol
LogP3.47
Rot. Bonds5

About 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

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 (PubChem CID 16738176) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (2E)-4,4-dicyano-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]-3-methylbut-3-enoate
PubChem CID16738176
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Nameethyl (2E)-4,4-dicyano-2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)hydrazinylidene]-3-methylbut-3-enoate
SMILESCCOC(=O)/C(=N/Nc1sc2c(c1C#N)CC(C)(C)CC2=O)C(C)=C(C#N)C#N
InChIInChI=1S/C20H19N5O3S/c1-5-28-19(27)16(11(2)12(8-21)9-22)24-25-18-14(10-23)13-6-20(3,4)7-15(26)17(13)29-18/h25H,5-7H2,1-4H3/b24-16+
InChIKeyMUIJAZZLANIBBH-LFVJCYFKSA-N
XLogP3.47
TPSA139.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)/C(=N/Nc1sc2c(c1C#N)CC(C)(C)CC2=O)C(C)=C(C#N)C#N.
What is the InChIKey of 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?
The InChIKey is MUIJAZZLANIBBH-LFVJCYFKSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-5-28-19(27)16(11(2)12(8-21)9-22)24-25-18-14(10-23)13-6-20(3,4)7-15(26)17(13)29-18/h25H,5-7H2,1-4H3/b24-16+.
What are the key properties of 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?
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 has a molecular weight of 409.47 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16738176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).