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

C25H31N3O4S — CID 178027331

IUPACethyl 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
SMILESCCOC(=O)CCNC1(CC(=C=O)OCC)CCCc2sc(-n3c(C)ccc3C)c(C#N)c21
InChIInChI=1S/C25H31N3O4S/c1-5-31-19(16-29)14-25(27-13-11-22(30)32-6-2)12-7-8-21-23(25)20(15-26)24(33-21)28-17(3)9-10-18(28)4/h9-10,27H,5-8,11-14H2,1-4H3
InChIKeyOSGCLSIAXSYYTB-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.24
Rot. Bonds10

About 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

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 (PubChem CID 178027331) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID178027331
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Nameethyl 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
SMILESCCOC(=O)CCNC1(CC(=C=O)OCC)CCCc2sc(-n3c(C)ccc3C)c(C#N)c21
InChIInChI=1S/C25H31N3O4S/c1-5-31-19(16-29)14-25(27-13-11-22(30)32-6-2)12-7-8-21-23(25)20(15-26)24(33-21)28-17(3)9-10-18(28)4/h9-10,27H,5-8,11-14H2,1-4H3
InChIKeyOSGCLSIAXSYYTB-UHFFFAOYSA-N
XLogP4.24
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(E)-2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 5766293
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
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 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
2-cyano-3-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 3140773

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CCNC1(CC(=C=O)OCC)CCCc2sc(-n3c(C)ccc3C)c(C#N)c21.
What is the InChIKey of 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?
The InChIKey is OSGCLSIAXSYYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-5-31-19(16-29)14-25(27-13-11-22(30)32-6-2)12-7-8-21-23(25)20(15-26)24(33-21)28-17(3)9-10-18(28)4/h9-10,27H,5-8,11-14H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 469.61 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178027331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).