ethyl (7E)-2-acetamido-7-(3-iodobenzoyl)oxyimino-5,6-dihydro-4H-1-benzothiophene-3-carboxylate

C20H19IN2O5S — CID 135529666

IUPACethyl (7E)-2-acetamido-7-(3-iodobenzoyl)oxyimino-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c1CCC/C2=N\OC(=O)c1cccc(I)c1
InChIInChI=1S/C20H19IN2O5S/c1-3-27-20(26)16-14-8-5-9-15(17(14)29-18(16)22-11(2)24)23-28-19(25)12-6-4-7-13(21)10-12/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,22,24)/b23-15+
InChIKeyGTRPLMIGGRRYER-HZHRSRAPSA-N
MW526.35 g/mol
LogP4.39
Rot. Bonds5

About ethyl (7E)-2-acetamido-7-(3-iodobenzoyl)oxyimino-5,6-dihydro-4H-1-benzothiophene-3-carboxylate

ethyl (7E)-2-acetamido-7-(3-iodobenzoyl)oxyimino-5,6-dihydro-4H-1-benzothiophene-3-carboxylate (PubChem CID 135529666) has the molecular formula C20H19IN2O5S and a molecular weight of 526.35 g/mol. Its IUPAC name is ethyl (7E)-2-acetamido-7-(3-iodobenzoyl)oxyimino-5,6-dihydro-4H-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (7E)-2-acetamido-7-(3-iodobenzoyl)oxyimino-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
PubChem CID135529666
Molecular FormulaC20H19IN2O5S
Molecular Weight526.35 g/mol
Exact Mass526.01
IUPAC Nameethyl (7E)-2-acetamido-7-(3-iodobenzoyl)oxyimino-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c1CCC/C2=N\OC(=O)c1cccc(I)c1
InChIInChI=1S/C20H19IN2O5S/c1-3-27-20(26)16-14-8-5-9-15(17(14)29-18(16)22-11(2)24)23-28-19(25)12-6-4-7-13(21)10-12/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,22,24)/b23-15+
InChIKeyGTRPLMIGGRRYER-HZHRSRAPSA-N
XLogP4.39
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.35
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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 7-benzoyloxyimino-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 1208276
ethyl 7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 2830694
ethyl (7E)-2-acetamido-7-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 135679407
ethyl 2-[(3,4-dimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 708969
ethyl 2-(ethoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 648579
ethyl (6R,7E)-2-acetamido-7-hydroxyimino-6-phenylsulfanyl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 135832827
ethyl 2-[[2-oxo-2-[2-(1-phenylethylidene)hydrazinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4182563
ethyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7267100
ethyl 2-[[2-(4-iodobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5198257
ethyl 2-[(3-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1226611
ethyl 2-[2-(2,6-dimethylphenoxy)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4958471

Frequently Asked Questions

What is the IUPAC name of ethyl (7E)-2-acetamido-7-(3-iodobenzoyl)oxyimino-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (7E)-2-acetamido-7-(3-iodobenzoyl)oxyimino-5,6-dihydro-4H-1-benzothiophene-3-carboxylate (CID 135529666) is ethyl (7E)-2-acetamido-7-(3-iodobenzoyl)oxyimino-5,6-dihydro-4H-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (7E)-2-acetamido-7-(3-iodobenzoyl)oxyimino-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (7E)-2-acetamido-7-(3-iodobenzoyl)oxyimino-5,6-dihydro-4H-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(C)=O)sc2c1CCC/C2=N\OC(=O)c1cccc(I)c1.
What is the InChIKey of ethyl (7E)-2-acetamido-7-(3-iodobenzoyl)oxyimino-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
The InChIKey is GTRPLMIGGRRYER-HZHRSRAPSA-N. The full InChI is InChI=1S/C20H19IN2O5S/c1-3-27-20(26)16-14-8-5-9-15(17(14)29-18(16)22-11(2)24)23-28-19(25)12-6-4-7-13(21)10-12/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,22,24)/b23-15+.
What are the key properties of ethyl (7E)-2-acetamido-7-(3-iodobenzoyl)oxyimino-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
ethyl (7E)-2-acetamido-7-(3-iodobenzoyl)oxyimino-5,6-dihydro-4H-1-benzothiophene-3-carboxylate has a molecular weight of 526.35 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7E)-2-acetamido-7-(3-iodobenzoyl)oxyimino-5,6-dihydro-4H-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 135529666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).