ethyl 7-benzoyloxyimino-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate

C22H20N2O4S — CID 1208276

IUPACethyl 7-benzoyloxyimino-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(-n2cccc2)sc2c1CCCC2=NOC(=O)c1ccccc1
InChIInChI=1S/C22H20N2O4S/c1-2-27-22(26)18-16-11-8-12-17(19(16)29-20(18)24-13-6-7-14-24)23-28-21(25)15-9-4-3-5-10-15/h3-7,9-10,13-14H,2,8,11-12H2,1H3
InChIKeyFFEANUWJIKBYHE-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.61
Rot. Bonds5

About ethyl 7-benzoyloxyimino-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate

ethyl 7-benzoyloxyimino-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate (PubChem CID 1208276) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is ethyl 7-benzoyloxyimino-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-benzoyloxyimino-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
PubChem CID1208276
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Nameethyl 7-benzoyloxyimino-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(-n2cccc2)sc2c1CCCC2=NOC(=O)c1ccccc1
InChIInChI=1S/C22H20N2O4S/c1-2-27-22(26)18-16-11-8-12-17(19(16)29-20(18)24-13-6-7-14-24)23-28-21(25)15-9-4-3-5-10-15/h3-7,9-10,13-14H,2,8,11-12H2,1H3
InChIKeyFFEANUWJIKBYHE-UHFFFAOYSA-N
XLogP4.61
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (7E)-2-acetamido-7-(3-iodobenzoyl)oxyimino-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 135529666
ethyl 6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 118462286
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
CID 158970570
CID 158970570
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
ethyl 2-[[4-(2-phenylethoxy)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4956341
ethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-pyrrol-1-ylthiophene-3-carboxylate
CID 23876181
ethyl 2-(2-formylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2748353
ethyl 2-[[2-oxo-2-[2-(1-phenylethylidene)hydrazinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4182563
ethyl 4-pyrrol-1-ylbenzoate
CID 2736468
ethyl 2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4819199
4-[[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]methyl]-3-methyl-5-pyrrol-1-ylthiophene-2-carboxylic acid
CID 123324792

Frequently Asked Questions

What is the IUPAC name of ethyl 7-benzoyloxyimino-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 7-benzoyloxyimino-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate (CID 1208276) is ethyl 7-benzoyloxyimino-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 7-benzoyloxyimino-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 7-benzoyloxyimino-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(-n2cccc2)sc2c1CCCC2=NOC(=O)c1ccccc1.
What is the InChIKey of ethyl 7-benzoyloxyimino-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
The InChIKey is FFEANUWJIKBYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-2-27-22(26)18-16-11-8-12-17(19(16)29-20(18)24-13-6-7-14-24)23-28-21(25)15-9-4-3-5-10-15/h3-7,9-10,13-14H,2,8,11-12H2,1H3.
What are the key properties of ethyl 7-benzoyloxyimino-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
ethyl 7-benzoyloxyimino-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-benzoyloxyimino-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1208276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).