[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate

C31H26N2O5S — CID 2102776

About [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate

[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate (PubChem CID 2102776) has the molecular formula C31H26N2O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate
• PubChem CID: 2102776
• Molecular Formula: C31H26N2O5S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.16
• IUPAC Name: [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate
• SMILES: COc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)CCN1c3ccccc3Sc3ccccc31)oc1ccccc12
• InChI: InChI=1S/C31H26N2O5S/c1-19(31(35)32-22-18-26-21(17-27(22)36-2)20-9-3-6-12-25(20)38-26)37-30(34)15-16-33-23-10-4-7-13-28(23)39-29-14-8-5-11-24(29)33/h3-14,17-19H,15-16H2,1-2H3,(H,32,35)/t19-/m1/s1
• InChIKey: GJRCFEPSNGTUFJ-LJQANCHMSA-N
• XLogP: 7.16
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate?

The IUPAC name of [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate (CID 2102776) is [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate.

What is the SMILES notation for [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate?

The canonical SMILES for [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate is COc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)CCN1c3ccccc3Sc3ccccc31)oc1ccccc12.

What is the InChIKey of [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate?

The InChIKey is GJRCFEPSNGTUFJ-LJQANCHMSA-N. The full InChI is InChI=1S/C31H26N2O5S/c1-19(31(35)32-22-18-26-21(17-27(22)36-2)20-9-3-6-12-25(20)38-26)37-30(34)15-16-33-23-10-4-7-13-28(23)39-29-14-8-5-11-24(29)33/h3-14,17-19H,15-16H2,1-2H3,(H,32,35)/t19-/m1/s1.

What are the key properties of [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate?

[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate has a molecular weight of 538.63 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate is sourced from PubChem (CID 2102776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).