ethyl 3-cyano-2-(2,5-dimethylpyrrol-1-yl)-1'-methyl-4'-(oxomethylidene)spiro[6,7-dihydro-5H-1-benzothiophene-4,6'-piperidine]-3'-carboxylate

C24H27N3O3S — CID 178027306

IUPACethyl 3-cyano-2-(2,5-dimethylpyrrol-1-yl)-1'-methyl-4'-(oxomethylidene)spiro[6,7-dihydro-5H-1-benzothiophene-4,6'-piperidine]-3'-carboxylate
SMILESCCOC(=O)C1CN(C)C2(CCCc3sc(-n4c(C)ccc4C)c(C#N)c32)CC1=C=O
InChIInChI=1S/C24H27N3O3S/c1-5-30-23(29)19-13-26(4)24(11-17(19)14-28)10-6-7-20-21(24)18(12-25)22(31-20)27-15(2)8-9-16(27)3/h8-9,19H,5-7,10-11,13H2,1-4H3
InChIKeyRQEWFWVVGOFBJH-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.83
Rot. Bonds3

About ethyl 3-cyano-2-(2,5-dimethylpyrrol-1-yl)-1'-methyl-4'-(oxomethylidene)spiro[6,7-dihydro-5H-1-benzothiophene-4,6'-piperidine]-3'-carboxylate

ethyl 3-cyano-2-(2,5-dimethylpyrrol-1-yl)-1'-methyl-4'-(oxomethylidene)spiro[6,7-dihydro-5H-1-benzothiophene-4,6'-piperidine]-3'-carboxylate (PubChem CID 178027306) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is ethyl 3-cyano-2-(2,5-dimethylpyrrol-1-yl)-1'-methyl-4'-(oxomethylidene)spiro[6,7-dihydro-5H-1-benzothiophene-4,6'-piperidine]-3'-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-(2,5-dimethylpyrrol-1-yl)-1'-methyl-4'-(oxomethylidene)spiro[6,7-dihydro-5H-1-benzothiophene-4,6'-piperidine]-3'-carboxylate
PubChem CID178027306
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Nameethyl 3-cyano-2-(2,5-dimethylpyrrol-1-yl)-1'-methyl-4'-(oxomethylidene)spiro[6,7-dihydro-5H-1-benzothiophene-4,6'-piperidine]-3'-carboxylate
SMILESCCOC(=O)C1CN(C)C2(CCCc3sc(-n4c(C)ccc4C)c(C#N)c32)CC1=C=O
InChIInChI=1S/C24H27N3O3S/c1-5-30-23(29)19-13-26(4)24(11-17(19)14-28)10-6-7-20-21(24)18(12-25)22(31-20)27-15(2)8-9-16(27)3/h8-9,19H,5-7,10-11,13H2,1-4H3
InChIKeyRQEWFWVVGOFBJH-UHFFFAOYSA-N
XLogP3.83
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-cyano-2-(2,5-dimethylpyrrol-1-yl)-1'-methyl-4'-(oxomethylidene)spiro[6,7-dihydro-5H-1-benzothiophene-4,6'-piperidine]-3'-carboxylate with MolForge

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Related Compounds

[3-Cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(1-methylpyrrol-2-yl)propanoate
CID 58152179
ethyl 3-[[3-cyano-2-(2,5-dimethylpyrrol-1-yl)-4-(2-ethoxy-3-oxoprop-2-enyl)-6,7-dihydro-5H-1-benzothiophen-4-yl]-methylamino]propanoate
CID 178027309
ethyl 3-[[3-cyano-2-(2,5-dimethylpyrrol-1-yl)-4-(2-ethoxy-3-oxoprop-2-enyl)-6,7-dihydro-5H-1-benzothiophen-4-yl]amino]propanoate
CID 178027331
ethyl 2-[4-amino-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate
CID 178027340
ethyl 2-[4-(tert-butylsulfinylamino)-3-cyano-2-(2,5-dimethylpyrrol-1-yl)-6,7-dihydro-5H-1-benzothiophen-4-yl]acetate
CID 178027388

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-(2,5-dimethylpyrrol-1-yl)-1'-methyl-4'-(oxomethylidene)spiro[6,7-dihydro-5H-1-benzothiophene-4,6'-piperidine]-3'-carboxylate?
The IUPAC name of ethyl 3-cyano-2-(2,5-dimethylpyrrol-1-yl)-1'-methyl-4'-(oxomethylidene)spiro[6,7-dihydro-5H-1-benzothiophene-4,6'-piperidine]-3'-carboxylate (CID 178027306) is ethyl 3-cyano-2-(2,5-dimethylpyrrol-1-yl)-1'-methyl-4'-(oxomethylidene)spiro[6,7-dihydro-5H-1-benzothiophene-4,6'-piperidine]-3'-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-(2,5-dimethylpyrrol-1-yl)-1'-methyl-4'-(oxomethylidene)spiro[6,7-dihydro-5H-1-benzothiophene-4,6'-piperidine]-3'-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-(2,5-dimethylpyrrol-1-yl)-1'-methyl-4'-(oxomethylidene)spiro[6,7-dihydro-5H-1-benzothiophene-4,6'-piperidine]-3'-carboxylate is CCOC(=O)C1CN(C)C2(CCCc3sc(-n4c(C)ccc4C)c(C#N)c32)CC1=C=O.
What is the InChIKey of ethyl 3-cyano-2-(2,5-dimethylpyrrol-1-yl)-1'-methyl-4'-(oxomethylidene)spiro[6,7-dihydro-5H-1-benzothiophene-4,6'-piperidine]-3'-carboxylate?
The InChIKey is RQEWFWVVGOFBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-5-30-23(29)19-13-26(4)24(11-17(19)14-28)10-6-7-20-21(24)18(12-25)22(31-20)27-15(2)8-9-16(27)3/h8-9,19H,5-7,10-11,13H2,1-4H3.
What are the key properties of ethyl 3-cyano-2-(2,5-dimethylpyrrol-1-yl)-1'-methyl-4'-(oxomethylidene)spiro[6,7-dihydro-5H-1-benzothiophene-4,6'-piperidine]-3'-carboxylate?
ethyl 3-cyano-2-(2,5-dimethylpyrrol-1-yl)-1'-methyl-4'-(oxomethylidene)spiro[6,7-dihydro-5H-1-benzothiophene-4,6'-piperidine]-3'-carboxylate has a molecular weight of 437.57 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-(2,5-dimethylpyrrol-1-yl)-1'-methyl-4'-(oxomethylidene)spiro[6,7-dihydro-5H-1-benzothiophene-4,6'-piperidine]-3'-carboxylate is sourced from PubChem (CID 178027306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).