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

C27H28N2O7S2 — CID 19057800

IUPAC[2,5-dioxo-1-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl] morpholine-4-carbodithioate
SMILESCOc1ccc(/C=C/C(=O)c2ccc(N3C(=O)CC(SC(=S)N4CCOCC4)C3=O)cc2)c(OC)c1OC
InChIInChI=1S/C27H28N2O7S2/c1-33-21-11-7-18(24(34-2)25(21)35-3)6-10-20(30)17-4-8-19(9-5-17)29-23(31)16-22(26(29)32)38-27(37)28-12-14-36-15-13-28/h4-11,22H,12-16H2,1-3H3/b10-6+
InChIKeyFRIJRWSUVKGKNX-UXBLZVDNSA-N
MW556.66 g/mol
LogP3.59
Rot. Bonds8

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

[2,5-dioxo-1-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl] morpholine-4-carbodithioate (PubChem CID 19057800) has the molecular formula C27H28N2O7S2 and a molecular weight of 556.66 g/mol. Its IUPAC name is [2,5-dioxo-1-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl] morpholine-4-carbodithioate.

Molecular Properties

Compound Name[2,5-dioxo-1-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl] morpholine-4-carbodithioate
PubChem CID19057800
Molecular FormulaC27H28N2O7S2
Molecular Weight556.66 g/mol
Exact Mass556.13
IUPAC Name[2,5-dioxo-1-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl] morpholine-4-carbodithioate
SMILESCOc1ccc(/C=C/C(=O)c2ccc(N3C(=O)CC(SC(=S)N4CCOCC4)C3=O)cc2)c(OC)c1OC
InChIInChI=1S/C27H28N2O7S2/c1-33-21-11-7-18(24(34-2)25(21)35-3)6-10-20(30)17-4-8-19(9-5-17)29-23(31)16-22(26(29)32)38-27(37)28-12-14-36-15-13-28/h4-11,22H,12-16H2,1-3H3/b10-6+
InChIKeyFRIJRWSUVKGKNX-UXBLZVDNSA-N
XLogP3.59
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of [2,5-dioxo-1-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl] morpholine-4-carbodithioate?
The IUPAC name of [2,5-dioxo-1-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl] morpholine-4-carbodithioate (CID 19057800) is [2,5-dioxo-1-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl] morpholine-4-carbodithioate.
What is the SMILES notation for [2,5-dioxo-1-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl] morpholine-4-carbodithioate?
The canonical SMILES for [2,5-dioxo-1-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl] morpholine-4-carbodithioate is COc1ccc(/C=C/C(=O)c2ccc(N3C(=O)CC(SC(=S)N4CCOCC4)C3=O)cc2)c(OC)c1OC.
What is the InChIKey of [2,5-dioxo-1-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl] morpholine-4-carbodithioate?
The InChIKey is FRIJRWSUVKGKNX-UXBLZVDNSA-N. The full InChI is InChI=1S/C27H28N2O7S2/c1-33-21-11-7-18(24(34-2)25(21)35-3)6-10-20(30)17-4-8-19(9-5-17)29-23(31)16-22(26(29)32)38-27(37)28-12-14-36-15-13-28/h4-11,22H,12-16H2,1-3H3/b10-6+.
What are the key properties of [2,5-dioxo-1-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl] morpholine-4-carbodithioate?
[2,5-dioxo-1-[4-[(E)-3-(2,3,4-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 [2,5-dioxo-1-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl] morpholine-4-carbodithioate is sourced from PubChem (CID 19057800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).