ethyl (6R,7E)-2-acetamido-7-hydroxyimino-6-phenylsulfanyl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate

C19H20N2O4S2 — CID 135832827

IUPACethyl (6R,7E)-2-acetamido-7-hydroxyimino-6-phenylsulfanyl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c1CC[C@@H](Sc1ccccc1)/C2=N\O
InChIInChI=1S/C19H20N2O4S2/c1-3-25-19(23)15-13-9-10-14(26-12-7-5-4-6-8-12)16(21-24)17(13)27-18(15)20-11(2)22/h4-8,14,24H,3,9-10H2,1-2H3,(H,20,22)/b21-16+/t14-/m1/s1
InChIKeyIOEXOESFPUIGLA-HDOZFUISSA-N
MW404.51 g/mol
LogP4.17
Rot. Bonds5

About ethyl (6R,7E)-2-acetamido-7-hydroxyimino-6-phenylsulfanyl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate

ethyl (6R,7E)-2-acetamido-7-hydroxyimino-6-phenylsulfanyl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate (PubChem CID 135832827) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is ethyl (6R,7E)-2-acetamido-7-hydroxyimino-6-phenylsulfanyl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6R,7E)-2-acetamido-7-hydroxyimino-6-phenylsulfanyl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
PubChem CID135832827
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Nameethyl (6R,7E)-2-acetamido-7-hydroxyimino-6-phenylsulfanyl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c1CC[C@@H](Sc1ccccc1)/C2=N\O
InChIInChI=1S/C19H20N2O4S2/c1-3-25-19(23)15-13-9-10-14(26-12-7-5-4-6-8-12)16(21-24)17(13)27-18(15)20-11(2)22/h4-8,14,24H,3,9-10H2,1-2H3,(H,20,22)/b21-16+/t14-/m1/s1
InChIKeyIOEXOESFPUIGLA-HDOZFUISSA-N
XLogP4.17
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (6R,7E)-2-acetamido-7-hydroxyimino-6-phenylsulfanyl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-acetamido-7-oxo-6-thiocyanato-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 3124073
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-(cyclopropanecarbonylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23973069
ethyl 2-acetamido-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 2429327
ethyl (7E)-2-acetamido-7-(3-iodobenzoyl)oxyimino-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 135529666
ethyl 2-(2-methylpropanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095083
ethyl 2-[(2,2-diphenylacetyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3459399
ethyl 2-[[(2S)-2-acetyloxypropanoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095055
ethyl 6-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2815051
ethyl 2-acetamido-5-acetyl-4-phenylthiophene-3-carboxylate
CID 833795
ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92762026
ethyl 6-ethyl-2-(2-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5187622

Frequently Asked Questions

What is the IUPAC name of ethyl (6R,7E)-2-acetamido-7-hydroxyimino-6-phenylsulfanyl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6R,7E)-2-acetamido-7-hydroxyimino-6-phenylsulfanyl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate (CID 135832827) is ethyl (6R,7E)-2-acetamido-7-hydroxyimino-6-phenylsulfanyl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6R,7E)-2-acetamido-7-hydroxyimino-6-phenylsulfanyl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6R,7E)-2-acetamido-7-hydroxyimino-6-phenylsulfanyl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(C)=O)sc2c1CC[C@@H](Sc1ccccc1)/C2=N\O.
What is the InChIKey of ethyl (6R,7E)-2-acetamido-7-hydroxyimino-6-phenylsulfanyl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
The InChIKey is IOEXOESFPUIGLA-HDOZFUISSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-3-25-19(23)15-13-9-10-14(26-12-7-5-4-6-8-12)16(21-24)17(13)27-18(15)20-11(2)22/h4-8,14,24H,3,9-10H2,1-2H3,(H,20,22)/b21-16+/t14-/m1/s1.
What are the key properties of ethyl (6R,7E)-2-acetamido-7-hydroxyimino-6-phenylsulfanyl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
ethyl (6R,7E)-2-acetamido-7-hydroxyimino-6-phenylsulfanyl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R,7E)-2-acetamido-7-hydroxyimino-6-phenylsulfanyl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 135832827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).