ethyl 2-(2-fluoro-4-trimethylsilylanilino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate

C20H24FNO3SSi — CID 147439705

IUPACethyl 2-(2-fluoro-4-trimethylsilylanilino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc([Si](C)(C)C)cc2F)sc2c1CCCC2=O
InChIInChI=1S/C20H24FNO3SSi/c1-5-25-20(24)17-13-7-6-8-16(23)18(13)26-19(17)22-15-10-9-12(11-14(15)21)27(2,3)4/h9-11,22H,5-8H2,1-4H3
InChIKeyDVZHGXSXRDMXQI-UHFFFAOYSA-N
MW405.57 g/mol
LogP4.87
Rot. Bonds5

About ethyl 2-(2-fluoro-4-trimethylsilylanilino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate

ethyl 2-(2-fluoro-4-trimethylsilylanilino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate (PubChem CID 147439705) has the molecular formula C20H24FNO3SSi and a molecular weight of 405.57 g/mol. Its IUPAC name is ethyl 2-(2-fluoro-4-trimethylsilylanilino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-fluoro-4-trimethylsilylanilino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
PubChem CID147439705
Molecular FormulaC20H24FNO3SSi
Molecular Weight405.57 g/mol
Exact Mass405.12
IUPAC Nameethyl 2-(2-fluoro-4-trimethylsilylanilino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc([Si](C)(C)C)cc2F)sc2c1CCCC2=O
InChIInChI=1S/C20H24FNO3SSi/c1-5-25-20(24)17-13-7-6-8-16(23)18(13)26-19(17)22-15-10-9-12(11-14(15)21)27(2,3)4/h9-11,22H,5-8H2,1-4H3
InChIKeyDVZHGXSXRDMXQI-UHFFFAOYSA-N
XLogP4.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethyl 2-(2-fluoro-4-trimethylsilylanilino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 2830694
ethyl 2-[[2-(diethylamino)acetyl]amino]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 3123927
2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-2-oxopropyl)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide
CID 163796181
ethyl 2-acetamido-7-[(2-acetamido-3-ethoxycarbonyl-5,6-dihydro-4H-1-benzothiophen-7-ylidene)hydrazinylidene]-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 4872732
ethyl 2-[(3,4-difluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2384138
ethyl 2-(dimethylaminomethylideneamino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 2829048
ethyl 3-(2-fluoro-4-trimethylsilylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate
CID 59596497
ethyl 7-fluoro-3-(2-fluoro-4-trimethylsilylanilino)furo[3,2-c]pyridine-2-carboxylate
CID 59704610
ethyl 3-(2-fluoro-4-trimethylsilylanilino)-1H-pyrrolo[3,2-c]pyridine-2-carboxylate
CID 59596662
ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 43968572
ethyl 2-[[2-(2-chloro-4-fluoroanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2109054
ethyl 2-(ethoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 648579

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-fluoro-4-trimethylsilylanilino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-(2-fluoro-4-trimethylsilylanilino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate (CID 147439705) is ethyl 2-(2-fluoro-4-trimethylsilylanilino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-fluoro-4-trimethylsilylanilino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(2-fluoro-4-trimethylsilylanilino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(Nc2ccc([Si](C)(C)C)cc2F)sc2c1CCCC2=O.
What is the InChIKey of ethyl 2-(2-fluoro-4-trimethylsilylanilino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
The InChIKey is DVZHGXSXRDMXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO3SSi/c1-5-25-20(24)17-13-7-6-8-16(23)18(13)26-19(17)22-15-10-9-12(11-14(15)21)27(2,3)4/h9-11,22H,5-8H2,1-4H3.
What are the key properties of ethyl 2-(2-fluoro-4-trimethylsilylanilino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
ethyl 2-(2-fluoro-4-trimethylsilylanilino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate has a molecular weight of 405.57 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-fluoro-4-trimethylsilylanilino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 147439705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).