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

C32H31N3O4S2 — CID 99129797

IUPAC[(3R)-1-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate
SMILESCOc1cccc(/C=C/C(=O)c2ccc(N3C(=O)C[C@@H](SC(=S)N4CCN(Cc5ccccc5)CC4)C3=O)cc2)c1
InChIInChI=1S/C32H31N3O4S2/c1-39-27-9-5-8-23(20-27)10-15-28(36)25-11-13-26(14-12-25)35-30(37)21-29(31(35)38)41-32(40)34-18-16-33(17-19-34)22-24-6-3-2-4-7-24/h2-15,20,29H,16-19,21-22H2,1H3/b15-10+/t29-/m1/s1
InChIKeyUVEOANDNXIOWLA-BVEXFFHSSA-N
MW585.75 g/mol
LogP5.06
Rot. Bonds8

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

[(3R)-1-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate (PubChem CID 99129797) has the molecular formula C32H31N3O4S2 and a molecular weight of 585.75 g/mol. Its IUPAC name is [(3R)-1-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name[(3R)-1-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate
PubChem CID99129797
Molecular FormulaC32H31N3O4S2
Molecular Weight585.75 g/mol
Exact Mass585.18
IUPAC Name[(3R)-1-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate
SMILESCOc1cccc(/C=C/C(=O)c2ccc(N3C(=O)C[C@@H](SC(=S)N4CCN(Cc5ccccc5)CC4)C3=O)cc2)c1
InChIInChI=1S/C32H31N3O4S2/c1-39-27-9-5-8-23(20-27)10-15-28(36)25-11-13-26(14-12-25)35-30(37)21-29(31(35)38)41-32(40)34-18-16-33(17-19-34)22-24-6-3-2-4-7-24/h2-15,20,29H,16-19,21-22H2,1H3/b15-10+/t29-/m1/s1
InChIKeyUVEOANDNXIOWLA-BVEXFFHSSA-N
XLogP5.06
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.75
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate
CID 99129544
[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate
CID 99129799
[(3R)-2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl] morpholine-4-carbodithioate
CID 99129765
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2598370
[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-[(3-methoxyphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 137319056
1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-methylprop-2-en-1-one
CID 67741897
(E)-3-[3-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 25207656
(E)-3-(3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12632556
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione
CID 18894096
4-[(3S)-3-[N-(3-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 6342181

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate?
The IUPAC name of [(3R)-1-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate (CID 99129797) is [(3R)-1-[4-[(E)-3-(3-methoxyphenyl)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-methoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate?
The canonical SMILES for [(3R)-1-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate is COc1cccc(/C=C/C(=O)c2ccc(N3C(=O)C[C@@H](SC(=S)N4CCN(Cc5ccccc5)CC4)C3=O)cc2)c1.
What is the InChIKey of [(3R)-1-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate?
The InChIKey is UVEOANDNXIOWLA-BVEXFFHSSA-N. The full InChI is InChI=1S/C32H31N3O4S2/c1-39-27-9-5-8-23(20-27)10-15-28(36)25-11-13-26(14-12-25)35-30(37)21-29(31(35)38)41-32(40)34-18-16-33(17-19-34)22-24-6-3-2-4-7-24/h2-15,20,29H,16-19,21-22H2,1H3/b15-10+/t29-/m1/s1.
What are the key properties of [(3R)-1-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate?
[(3R)-1-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate has a molecular weight of 585.75 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate is sourced from PubChem (CID 99129797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).