ethyl 1-ethyl-5-nitro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate

C22H19N3O5S — CID 132584760

IUPACethyl 1-ethyl-5-nitro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate
SMILESCCOC(=O)C1=CS/C(=N\c2ccccc2)C12C(=O)N(CC)c1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C22H19N3O5S/c1-3-24-18-11-10-15(25(28)29)12-16(18)22(21(24)27)17(19(26)30-4-2)13-31-20(22)23-14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3/b23-20-
InChIKeyNJFQVUPASOZHAI-ATJXCDBQSA-N
MW437.48 g/mol
LogP4.12
Rot. Bonds5

About ethyl 1-ethyl-5-nitro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate

ethyl 1-ethyl-5-nitro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate (PubChem CID 132584760) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is ethyl 1-ethyl-5-nitro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-5-nitro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate
PubChem CID132584760
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Nameethyl 1-ethyl-5-nitro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate
SMILESCCOC(=O)C1=CS/C(=N\c2ccccc2)C12C(=O)N(CC)c1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C22H19N3O5S/c1-3-24-18-11-10-15(25(28)29)12-16(18)22(21(24)27)17(19(26)30-4-2)13-31-20(22)23-14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3/b23-20-
InChIKeyNJFQVUPASOZHAI-ATJXCDBQSA-N
XLogP4.12
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-ethyl-5-methyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate
CID 132584761
ethyl 1-ethyl-5-fluoro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate
CID 132584756
ethyl 10'-amino-1-methyl-5-nitro-2,7'-dioxospiro[indole-3,8'-phenaleno[1,2-b]pyran]-9'-carboxylate
CID 139213995
1'-ethyl-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-one
CID 58812021
1-ethyl-3,3-dimethyl-6-nitroindol-2-one
CID 69071675
diethyl 1-methyl-6-nitro-2-oxo-3H-quinoline-4,4-dicarboxylate
CID 44518076
ethyl 3-[[3-ethyl-5-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3583617
ethyl 5-nitro-2-(2-phenylhydrazinyl)benzoate
CID 125464465
ethyl 6-nitro-2-oxo-4-phenyl-1H-quinoline-3-carboxylate
CID 766186
ethyl (6S)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7035376
1-ethyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 2910407
(3S)-5-ethoxycarbonyl-3-methyl-2-(2-methyl-4-nitrophenyl)-4H-pyrazole-3-carboxylic acid
CID 95657682

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-5-nitro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate?
The IUPAC name of ethyl 1-ethyl-5-nitro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate (CID 132584760) is ethyl 1-ethyl-5-nitro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-5-nitro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate?
The canonical SMILES for ethyl 1-ethyl-5-nitro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate is CCOC(=O)C1=CS/C(=N\c2ccccc2)C12C(=O)N(CC)c1ccc([N+](=O)[O-])cc12.
What is the InChIKey of ethyl 1-ethyl-5-nitro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate?
The InChIKey is NJFQVUPASOZHAI-ATJXCDBQSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-3-24-18-11-10-15(25(28)29)12-16(18)22(21(24)27)17(19(26)30-4-2)13-31-20(22)23-14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3/b23-20-.
What are the key properties of ethyl 1-ethyl-5-nitro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate?
ethyl 1-ethyl-5-nitro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate has a molecular weight of 437.48 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-5-nitro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate is sourced from PubChem (CID 132584760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).