ethyl 6-chloro-1-ethyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate

C22H19ClN2O3S — CID 132584751

IUPACethyl 6-chloro-1-ethyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate
SMILESCCOC(=O)C1=CS/C(=N\c2ccccc2)C12C(=O)N(CC)c1cc(Cl)ccc12
InChIInChI=1S/C22H19ClN2O3S/c1-3-25-18-12-14(23)10-11-16(18)22(21(25)27)17(19(26)28-4-2)13-29-20(22)24-15-8-6-5-7-9-15/h5-13H,3-4H2,1-2H3/b24-20-
InChIKeyIJDFZRBJKOGSEP-GFMRDNFCSA-N
MW426.93 g/mol
LogP4.87
Rot. Bonds4

About ethyl 6-chloro-1-ethyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate

ethyl 6-chloro-1-ethyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate (PubChem CID 132584751) has the molecular formula C22H19ClN2O3S and a molecular weight of 426.93 g/mol. Its IUPAC name is ethyl 6-chloro-1-ethyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-1-ethyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate
PubChem CID132584751
Molecular FormulaC22H19ClN2O3S
Molecular Weight426.93 g/mol
Exact Mass426.08
IUPAC Nameethyl 6-chloro-1-ethyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate
SMILESCCOC(=O)C1=CS/C(=N\c2ccccc2)C12C(=O)N(CC)c1cc(Cl)ccc12
InChIInChI=1S/C22H19ClN2O3S/c1-3-25-18-12-14(23)10-11-16(18)22(21(25)27)17(19(26)28-4-2)13-29-20(22)24-15-8-6-5-7-9-15/h5-13H,3-4H2,1-2H3/b24-20-
InChIKeyIJDFZRBJKOGSEP-GFMRDNFCSA-N
XLogP4.87
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-1-ethyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate?
The IUPAC name of ethyl 6-chloro-1-ethyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate (CID 132584751) is ethyl 6-chloro-1-ethyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate.
What is the SMILES notation for ethyl 6-chloro-1-ethyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate?
The canonical SMILES for ethyl 6-chloro-1-ethyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate is CCOC(=O)C1=CS/C(=N\c2ccccc2)C12C(=O)N(CC)c1cc(Cl)ccc12.
What is the InChIKey of ethyl 6-chloro-1-ethyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate?
The InChIKey is IJDFZRBJKOGSEP-GFMRDNFCSA-N. The full InChI is InChI=1S/C22H19ClN2O3S/c1-3-25-18-12-14(23)10-11-16(18)22(21(25)27)17(19(26)28-4-2)13-29-20(22)24-15-8-6-5-7-9-15/h5-13H,3-4H2,1-2H3/b24-20-.
What are the key properties of ethyl 6-chloro-1-ethyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate?
ethyl 6-chloro-1-ethyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate has a molecular weight of 426.93 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-1-ethyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate is sourced from PubChem (CID 132584751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).