ethyl 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate

C18H23NO4S — CID 749702

IUPACethyl 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=CC2C(=O)CC(C)(C)CC2=O)sc(C)c1C
InChIInChI=1S/C18H23NO4S/c1-6-23-17(22)15-10(2)11(3)24-16(15)19-9-12-13(20)7-18(4,5)8-14(12)21/h9,12H,6-8H2,1-5H3
InChIKeyVUSYZTWJLNVIJE-UHFFFAOYSA-N
MW349.45 g/mol
LogP3.82
Rot. Bonds4

About ethyl 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 749702) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is ethyl 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID749702
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Nameethyl 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=CC2C(=O)CC(C)(C)CC2=O)sc(C)c1C
InChIInChI=1S/C18H23NO4S/c1-6-23-17(22)15-10(2)11(3)24-16(15)19-9-12-13(20)7-18(4,5)8-14(12)21/h9,12H,6-8H2,1-5H3
InChIKeyVUSYZTWJLNVIJE-UHFFFAOYSA-N
XLogP3.82
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(1,3-dioxoinden-2-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 4156714
ethyl 4,5-dimethyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]thiophene-3-carboxylate
CID 92538915
ethyl 2-[(2,6-dioxocyclohexyl)methylideneamino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
CID 23967161
ethyl 4,5-dimethyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylate
CID 903505
ethyl 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 107002319
ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 135648554
ethyl 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 915796
ethyl 4,5-dimethyl-2-propan-2-ylthiophene-3-carboxylate
CID 71006183
ethyl 2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 17248983
ethyl 2-[[(2R)-2-aminopentanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 107569334
ethyl 4,5-dimethyl-2-[(2-propan-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 47423553
ethyl 2-(2-ethylbutanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4583050

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate (CID 749702) is ethyl 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(N=CC2C(=O)CC(C)(C)CC2=O)sc(C)c1C.
What is the InChIKey of ethyl 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is VUSYZTWJLNVIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-6-23-17(22)15-10(2)11(3)24-16(15)19-9-12-13(20)7-18(4,5)8-14(12)21/h9,12H,6-8H2,1-5H3.
What are the key properties of ethyl 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 349.45 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 749702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).