[1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 2,3-dithiophen-2-ylprop-2-enoate

C27H21NO5S2 — CID 3961553

About [1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 2,3-dithiophen-2-ylprop-2-enoate

[1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 2,3-dithiophen-2-ylprop-2-enoate (PubChem CID 3961553) has the molecular formula C27H21NO5S2 and a molecular weight of 503.60 g/mol. Its IUPAC name is [1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 2,3-dithiophen-2-ylprop-2-enoate.

Molecular Properties

• Compound Name: [1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 2,3-dithiophen-2-ylprop-2-enoate
• PubChem CID: 3961553
• Molecular Formula: C27H21NO5S2
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.09
• IUPAC Name: [1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 2,3-dithiophen-2-ylprop-2-enoate
• SMILES: COc1cc2c(cc1NC(=O)C(C)OC(=O)C(=Cc1cccs1)c1cccs1)oc1ccccc12
• InChI: InChI=1S/C27H21NO5S2/c1-16(32-27(30)20(25-10-6-12-35-25)13-17-7-5-11-34-17)26(29)28-21-15-23-19(14-24(21)31-2)18-8-3-4-9-22(18)33-23/h3-16H,1-2H3,(H,28,29)
• InChIKey: NBHKJCJCCHEAGS-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 77.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	6.83
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 [1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 2,3-dithiophen-2-ylprop-2-enoate?

The IUPAC name of [1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 2,3-dithiophen-2-ylprop-2-enoate (CID 3961553) is [1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 2,3-dithiophen-2-ylprop-2-enoate.

What is the SMILES notation for [1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 2,3-dithiophen-2-ylprop-2-enoate?

The canonical SMILES for [1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 2,3-dithiophen-2-ylprop-2-enoate is COc1cc2c(cc1NC(=O)C(C)OC(=O)C(=Cc1cccs1)c1cccs1)oc1ccccc12.

What is the InChIKey of [1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 2,3-dithiophen-2-ylprop-2-enoate?

The InChIKey is NBHKJCJCCHEAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO5S2/c1-16(32-27(30)20(25-10-6-12-35-25)13-17-7-5-11-34-17)26(29)28-21-15-23-19(14-24(21)31-2)18-8-3-4-9-22(18)33-23/h3-16H,1-2H3,(H,28,29).

What are the key properties of [1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 2,3-dithiophen-2-ylprop-2-enoate?

[1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 2,3-dithiophen-2-ylprop-2-enoate has a molecular weight of 503.60 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 2,3-dithiophen-2-ylprop-2-enoate is sourced from PubChem (CID 3961553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).