[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate

C28H27N3O6S — CID 6291320

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 6291320) has the molecular formula C28H27N3O6S and a molecular weight of 533.61 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 6291320
• Molecular Formula: C28H27N3O6S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.16
• IUPAC Name: [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
• SMILES: CCN(C(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C28H27N3O6S/c1-2-30(23-14-15-38(34,35)19-23)26(32)18-36-27(33)13-12-21-17-31(22-9-4-3-5-10-22)29-28(21)25-16-20-8-6-7-11-24(20)37-25/h3-13,16-17,23H,2,14-15,18-19H2,1H3/b13-12+
• InChIKey: BCBBAMSCGUFKOM-OUKQBFOZSA-N
• XLogP: 3.88
• TPSA: 111.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?

The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 6291320) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?

The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate is CCN(C(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)C1CCS(=O)(=O)C1.

What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?

The InChIKey is BCBBAMSCGUFKOM-OUKQBFOZSA-N. The full InChI is InChI=1S/C28H27N3O6S/c1-2-30(23-14-15-38(34,35)19-23)26(32)18-36-27(33)13-12-21-17-31(22-9-4-3-5-10-22)29-28(21)25-16-20-8-6-7-11-24(20)37-25/h3-13,16-17,23H,2,14-15,18-19H2,1H3/b13-12+.

What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 533.61 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 6291320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).