ethyl 2-[[2-[2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate

C28H29N3O5S — CID 4684916

About ethyl 2-[[2-[2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[[2-[2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 4684916) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is ethyl 2-[[2-[2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
• PubChem CID: 4684916
• Molecular Formula: C28H29N3O5S
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.18
• IUPAC Name: ethyl 2-[[2-[2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
• SMILES: CCCn1c(C)cc(C=C(C#N)C(=O)OCC(=O)Nc2sc(-c3ccccc3)cc2C(=O)OCC)c1C
• InChI: InChI=1S/C28H29N3O5S/c1-5-12-31-18(3)13-21(19(31)4)14-22(16-29)27(33)36-17-25(32)30-26-23(28(34)35-6-2)15-24(37-26)20-10-8-7-9-11-20/h7-11,13-15H,5-6,12,17H2,1-4H3,(H,30,32)
• InChIKey: YNLZHKHISFUYLP-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 110.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate (CID 4684916) is ethyl 2-[[2-[2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate is CCCn1c(C)cc(C=C(C#N)C(=O)OCC(=O)Nc2sc(-c3ccccc3)cc2C(=O)OCC)c1C.

What is the InChIKey of ethyl 2-[[2-[2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate?

The InChIKey is YNLZHKHISFUYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5S/c1-5-12-31-18(3)13-21(19(31)4)14-22(16-29)27(33)36-17-25(32)30-26-23(28(34)35-6-2)15-24(37-26)20-10-8-7-9-11-20/h7-11,13-15H,5-6,12,17H2,1-4H3,(H,30,32).

What are the key properties of ethyl 2-[[2-[2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate?

ethyl 2-[[2-[2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 519.62 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 4684916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).