[(3R)-2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl] morpholine-4-carbodithioate

C27H28N2O7S2 — CID 99129765

About [(3R)-2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl] morpholine-4-carbodithioate

[(3R)-2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl] morpholine-4-carbodithioate (PubChem CID 99129765) has the molecular formula C27H28N2O7S2 and a molecular weight of 556.66 g/mol. Its IUPAC name is [(3R)-2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl] morpholine-4-carbodithioate.

Molecular Properties

• Compound Name: [(3R)-2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl] morpholine-4-carbodithioate
• PubChem CID: 99129765
• Molecular Formula: C27H28N2O7S2
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.13
• IUPAC Name: [(3R)-2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl] morpholine-4-carbodithioate
• SMILES: COc1cc(/C=C/C(=O)c2ccc(N3C(=O)C[C@@H](SC(=S)N4CCOCC4)C3=O)cc2)cc(OC)c1OC
• InChI: InChI=1S/C27H28N2O7S2/c1-33-21-14-17(15-22(34-2)25(21)35-3)4-9-20(30)18-5-7-19(8-6-18)29-24(31)16-23(26(29)32)38-27(37)28-10-12-36-13-11-28/h4-9,14-15,23H,10-13,16H2,1-3H3/b9-4+/t23-/m1/s1
• InChIKey: QZKQCFZKRRJNIX-UZHKBWCJSA-N
• XLogP: 3.59
• TPSA: 94.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl] morpholine-4-carbodithioate?

The IUPAC name of [(3R)-2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl] morpholine-4-carbodithioate (CID 99129765) is [(3R)-2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl] morpholine-4-carbodithioate.

What is the SMILES notation for [(3R)-2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl] morpholine-4-carbodithioate?

The canonical SMILES for [(3R)-2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl] morpholine-4-carbodithioate is COc1cc(/C=C/C(=O)c2ccc(N3C(=O)C[C@@H](SC(=S)N4CCOCC4)C3=O)cc2)cc(OC)c1OC.

What is the InChIKey of [(3R)-2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl] morpholine-4-carbodithioate?

The InChIKey is QZKQCFZKRRJNIX-UZHKBWCJSA-N. The full InChI is InChI=1S/C27H28N2O7S2/c1-33-21-14-17(15-22(34-2)25(21)35-3)4-9-20(30)18-5-7-19(8-6-18)29-24(31)16-23(26(29)32)38-27(37)28-10-12-36-13-11-28/h4-9,14-15,23H,10-13,16H2,1-3H3/b9-4+/t23-/m1/s1.

What are the key properties of [(3R)-2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl] morpholine-4-carbodithioate?

[(3R)-2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl] morpholine-4-carbodithioate has a molecular weight of 556.66 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl] morpholine-4-carbodithioate is sourced from PubChem (CID 99129765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).