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

C26H33N3O4S — CID 178027309

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]-methylamino]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]-methylamino]propanoate (PubChem CID 178027309) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 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]-methylamino]propanoate.

Molecular Properties

• Compound Name: 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
• PubChem CID: 178027309
• Molecular Formula: C26H33N3O4S
• Molecular Weight: 483.63 g/mol
• Exact Mass: 483.22
• IUPAC Name: 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
• SMILES: CCOC(=O)CCN(C)C1(CC(=C=O)OCC)CCCc2sc(-n3c(C)ccc3C)c(C#N)c21
• InChI: InChI=1S/C26H33N3O4S/c1-6-32-20(17-30)15-26(28(5)14-12-23(31)33-7-2)13-8-9-22-24(26)21(16-27)25(34-22)29-18(3)10-11-19(29)4/h10-11H,6-9,12-15H2,1-5H3
• InChIKey: PXSLZIVJVQRHMD-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 84.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.63
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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]-methylamino]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]-methylamino]propanoate (CID 178027309) 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]-methylamino]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]-methylamino]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]-methylamino]propanoate is CCOC(=O)CCN(C)C1(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]-methylamino]propanoate?

The InChIKey is PXSLZIVJVQRHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-6-32-20(17-30)15-26(28(5)14-12-23(31)33-7-2)13-8-9-22-24(26)21(16-27)25(34-22)29-18(3)10-11-19(29)4/h10-11H,6-9,12-15H2,1-5H3.

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]-methylamino]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]-methylamino]propanoate has a molecular weight of 483.63 g/mol, XLogP of 4.59, 10 rotatable bonds, 0 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]-methylamino]propanoate is sourced from PubChem (CID 178027309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).