[(3R)-1-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate

C33H33N3O5S2 — CID 99129544

IUPAC[(3R)-1-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate
SMILESCOc1ccc(/C=C/C(=O)c2ccc(N3C(=O)C[C@@H](SC(=S)N4CCN(Cc5ccccc5)CC4)C3=O)cc2)cc1OC
InChIInChI=1S/C33H33N3O5S2/c1-40-28-15-9-23(20-29(28)41-2)8-14-27(37)25-10-12-26(13-11-25)36-31(38)21-30(32(36)39)43-33(42)35-18-16-34(17-19-35)22-24-6-4-3-5-7-24/h3-15,20,30H,16-19,21-22H2,1-2H3/b14-8+/t30-/m1/s1
InChIKeyMZLAQAVOLWHNOM-OOAGYTMSSA-N
MW615.78 g/mol
LogP5.07
Rot. Bonds9

About [(3R)-1-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate

[(3R)-1-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate (PubChem CID 99129544) has the molecular formula C33H33N3O5S2 and a molecular weight of 615.78 g/mol. Its IUPAC name is [(3R)-1-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name[(3R)-1-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate
PubChem CID99129544
Molecular FormulaC33H33N3O5S2
Molecular Weight615.78 g/mol
Exact Mass615.19
IUPAC Name[(3R)-1-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate
SMILESCOc1ccc(/C=C/C(=O)c2ccc(N3C(=O)C[C@@H](SC(=S)N4CCN(Cc5ccccc5)CC4)C3=O)cc2)cc1OC
InChIInChI=1S/C33H33N3O5S2/c1-40-28-15-9-23(20-29(28)41-2)8-14-27(37)25-10-12-26(13-11-25)36-31(38)21-30(32(36)39)43-33(42)35-18-16-34(17-19-35)22-24-6-4-3-5-7-24/h3-15,20,30H,16-19,21-22H2,1-2H3/b14-8+/t30-/m1/s1
InChIKeyMZLAQAVOLWHNOM-OOAGYTMSSA-N
XLogP5.07
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.78
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

[(3R)-1-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate
CID 99129797
[(3R)-2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl] morpholine-4-carbodithioate
CID 99129765
[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate
CID 99129799
[2,5-dioxo-1-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl] morpholine-4-carbodithioate
CID 19057800
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate
CID 87048553
(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione
CID 1291602
(E)-1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 46871936
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 26535113
3-(3,4-dimethoxyphenyl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 3727934
4-[3-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 2867561
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 141229851
3-[4-[3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 91415753

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate?
The IUPAC name of [(3R)-1-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate (CID 99129544) is [(3R)-1-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate.
What is the SMILES notation for [(3R)-1-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate?
The canonical SMILES for [(3R)-1-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate is COc1ccc(/C=C/C(=O)c2ccc(N3C(=O)C[C@@H](SC(=S)N4CCN(Cc5ccccc5)CC4)C3=O)cc2)cc1OC.
What is the InChIKey of [(3R)-1-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate?
The InChIKey is MZLAQAVOLWHNOM-OOAGYTMSSA-N. The full InChI is InChI=1S/C33H33N3O5S2/c1-40-28-15-9-23(20-29(28)41-2)8-14-27(37)25-10-12-26(13-11-25)36-31(38)21-30(32(36)39)43-33(42)35-18-16-34(17-19-35)22-24-6-4-3-5-7-24/h3-15,20,30H,16-19,21-22H2,1-2H3/b14-8+/t30-/m1/s1.
What are the key properties of [(3R)-1-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate?
[(3R)-1-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate has a molecular weight of 615.78 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate is sourced from PubChem (CID 99129544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).