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

C23H22N2O3S — CID 132584761

IUPACethyl 1-ethyl-5-methyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate
SMILESCCOC(=O)C1=CS/C(=N\c2ccccc2)C12C(=O)N(CC)c1ccc(C)cc12
InChIInChI=1S/C23H22N2O3S/c1-4-25-19-12-11-15(3)13-17(19)23(22(25)27)18(20(26)28-5-2)14-29-21(23)24-16-9-7-6-8-10-16/h6-14H,4-5H2,1-3H3/b24-21-
InChIKeyCVAYQFODNUCRJJ-FLFQWRMESA-N
MW406.51 g/mol
LogP4.52
Rot. Bonds4

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

ethyl 1-ethyl-5-methyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate (PubChem CID 132584761) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is ethyl 1-ethyl-5-methyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-5-methyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate
PubChem CID132584761
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Nameethyl 1-ethyl-5-methyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate
SMILESCCOC(=O)C1=CS/C(=N\c2ccccc2)C12C(=O)N(CC)c1ccc(C)cc12
InChIInChI=1S/C23H22N2O3S/c1-4-25-19-12-11-15(3)13-17(19)23(22(25)27)18(20(26)28-5-2)14-29-21(23)24-16-9-7-6-8-10-16/h6-14H,4-5H2,1-3H3/b24-21-
InChIKeyCVAYQFODNUCRJJ-FLFQWRMESA-N
XLogP4.52
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-ethyl-5-fluoro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate
CID 132584756
ethyl 1-ethyl-5-nitro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate
CID 132584760
ethyl 1-ethyl-5,7-dimethyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate
CID 132584763
ethyl 6-chloro-1-ethyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate
CID 132584751
1'-ethyl-5'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylic acid
CID 165483402
3-O'-ethyl 5-O'-prop-2-enyl 2'-amino-1-ethyl-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 17273075
1-[(2-ethoxyphenyl)methyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one
CID 6499625
N-(2,5-dimethylphenyl)-4-ethyl-2-methyl-3-oxo-1,4-benzothiazine-2-carboxamide
CID 75769304
ethyl (3R)-6'-amino-5'-cyano-1-ethyl-2-oxo-2'-phenylspiro[indole-3,4'-pyran]-3'-carboxylate
CID 7347040
3-O'-ethyl 5-O'-(2-methoxyethyl) 2'-amino-1-ethyl-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 17273074
1-ethyl-3-hydroxy-3-[(3-methoxy-2-pyridinyl)methyl]-5-methylindol-2-one
CID 86300399
ethyl (3S)-2'-amino-1,5-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate
CID 41075065

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-5-methyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate?
The IUPAC name of ethyl 1-ethyl-5-methyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate (CID 132584761) is ethyl 1-ethyl-5-methyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-5-methyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate?
The canonical SMILES for ethyl 1-ethyl-5-methyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate is CCOC(=O)C1=CS/C(=N\c2ccccc2)C12C(=O)N(CC)c1ccc(C)cc12.
What is the InChIKey of ethyl 1-ethyl-5-methyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate?
The InChIKey is CVAYQFODNUCRJJ-FLFQWRMESA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-4-25-19-12-11-15(3)13-17(19)23(22(25)27)18(20(26)28-5-2)14-29-21(23)24-16-9-7-6-8-10-16/h6-14H,4-5H2,1-3H3/b24-21-.
What are the key properties of ethyl 1-ethyl-5-methyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate?
ethyl 1-ethyl-5-methyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate has a molecular weight of 406.51 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-5-methyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate is sourced from PubChem (CID 132584761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).