ethyl 2-[(2E)-2-(4,4-dicyano-1-ethoxy-3-methyl-1-oxobut-3-en-2-ylidene)hydrazinyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H22N4O4S — CID 10501921

IUPACethyl 2-[(2E)-2-(4,4-dicyano-1-ethoxy-3-methyl-1-oxobut-3-en-2-ylidene)hydrazinyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)/C(=N/Nc1sc2c(c1C(=O)OCC)CCCC2)C(C)=C(C#N)C#N
InChIInChI=1S/C20H22N4O4S/c1-4-27-19(25)16-14-8-6-7-9-15(14)29-18(16)24-23-17(20(26)28-5-2)12(3)13(10-21)11-22/h24H,4-9H2,1-3H3/b23-17+
InChIKeyGXNWEGYDWGGFKK-HAVVHWLPSA-N
MW414.49 g/mol
LogP3.50
Rot. Bonds7

About ethyl 2-[(2E)-2-(4,4-dicyano-1-ethoxy-3-methyl-1-oxobut-3-en-2-ylidene)hydrazinyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(2E)-2-(4,4-dicyano-1-ethoxy-3-methyl-1-oxobut-3-en-2-ylidene)hydrazinyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 10501921) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is ethyl 2-[(2E)-2-(4,4-dicyano-1-ethoxy-3-methyl-1-oxobut-3-en-2-ylidene)hydrazinyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2E)-2-(4,4-dicyano-1-ethoxy-3-methyl-1-oxobut-3-en-2-ylidene)hydrazinyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID10501921
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Nameethyl 2-[(2E)-2-(4,4-dicyano-1-ethoxy-3-methyl-1-oxobut-3-en-2-ylidene)hydrazinyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)/C(=N/Nc1sc2c(c1C(=O)OCC)CCCC2)C(C)=C(C#N)C#N
InChIInChI=1S/C20H22N4O4S/c1-4-27-19(25)16-14-8-6-7-9-15(14)29-18(16)24-23-17(20(26)28-5-2)12(3)13(10-21)11-22/h24H,4-9H2,1-3H3/b23-17+
InChIKeyGXNWEGYDWGGFKK-HAVVHWLPSA-N
XLogP3.50
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.50
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 2-[(2E)-2-(4,4-dicyano-1-ethoxy-3-methyl-1-oxobut-3-en-2-ylidene)hydrazinyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2E)-2-(4,4-dicyano-1-ethoxy-3-methyl-1-oxobut-3-en-2-ylidene)hydrazinyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 10501921) is ethyl 2-[(2E)-2-(4,4-dicyano-1-ethoxy-3-methyl-1-oxobut-3-en-2-ylidene)hydrazinyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2E)-2-(4,4-dicyano-1-ethoxy-3-methyl-1-oxobut-3-en-2-ylidene)hydrazinyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2E)-2-(4,4-dicyano-1-ethoxy-3-methyl-1-oxobut-3-en-2-ylidene)hydrazinyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)/C(=N/Nc1sc2c(c1C(=O)OCC)CCCC2)C(C)=C(C#N)C#N.
What is the InChIKey of ethyl 2-[(2E)-2-(4,4-dicyano-1-ethoxy-3-methyl-1-oxobut-3-en-2-ylidene)hydrazinyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is GXNWEGYDWGGFKK-HAVVHWLPSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-4-27-19(25)16-14-8-6-7-9-15(14)29-18(16)24-23-17(20(26)28-5-2)12(3)13(10-21)11-22/h24H,4-9H2,1-3H3/b23-17+.
What are the key properties of ethyl 2-[(2E)-2-(4,4-dicyano-1-ethoxy-3-methyl-1-oxobut-3-en-2-ylidene)hydrazinyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(2E)-2-(4,4-dicyano-1-ethoxy-3-methyl-1-oxobut-3-en-2-ylidene)hydrazinyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 414.49 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2E)-2-(4,4-dicyano-1-ethoxy-3-methyl-1-oxobut-3-en-2-ylidene)hydrazinyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 10501921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).