[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate

C21H19N3O4S — CID 7630426

About [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate

[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate (PubChem CID 7630426) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
• PubChem CID: 7630426
• Molecular Formula: C21H19N3O4S
• Molecular Weight: 409.47 g/mol
• Exact Mass: 409.11
• IUPAC Name: [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
• SMILES: Cc1c(C#N)c(NC(=O)COC(=O)/C=C/c2ccsc2)n(Cc2ccco2)c1C
• InChI: InChI=1S/C21H19N3O4S/c1-14-15(2)24(11-17-4-3-8-27-17)21(18(14)10-22)23-19(25)12-28-20(26)6-5-16-7-9-29-13-16/h3-9,13H,11-12H2,1-2H3,(H,23,25)/b6-5+
• InChIKey: RBXXKUCMJOZICK-AATRIKPKSA-N
• XLogP: 3.87
• TPSA: 97.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.47
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?

The IUPAC name of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate (CID 7630426) is [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate.

What is the SMILES notation for [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?

The canonical SMILES for [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate is Cc1c(C#N)c(NC(=O)COC(=O)/C=C/c2ccsc2)n(Cc2ccco2)c1C.

What is the InChIKey of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?

The InChIKey is RBXXKUCMJOZICK-AATRIKPKSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-14-15(2)24(11-17-4-3-8-27-17)21(18(14)10-22)23-19(25)12-28-20(26)6-5-16-7-9-29-13-16/h3-9,13H,11-12H2,1-2H3,(H,23,25)/b6-5+.

What are the key properties of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?

[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate has a molecular weight of 409.47 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate is sourced from PubChem (CID 7630426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).