(3S)-1-(2-bromophenyl)-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidine-2,5-dione

C19H20BrN3O2S — CID 98345854

IUPAC(3S)-1-(2-bromophenyl)-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H](N2CCN(Cc3cccs3)CC2)C(=O)N1c1ccccc1Br
InChIInChI=1S/C19H20BrN3O2S/c20-15-5-1-2-6-16(15)23-18(24)12-17(19(23)25)22-9-7-21(8-10-22)13-14-4-3-11-26-14/h1-6,11,17H,7-10,12-13H2/t17-/m0/s1
InChIKeyAOXGWTMOOFRERN-KRWDZBQOSA-N
MW434.36 g/mol
LogP2.96
Rot. Bonds4

About (3S)-1-(2-bromophenyl)-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidine-2,5-dione

(3S)-1-(2-bromophenyl)-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidine-2,5-dione (PubChem CID 98345854) has the molecular formula C19H20BrN3O2S and a molecular weight of 434.36 g/mol. Its IUPAC name is (3S)-1-(2-bromophenyl)-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(2-bromophenyl)-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidine-2,5-dione
PubChem CID98345854
Molecular FormulaC19H20BrN3O2S
Molecular Weight434.36 g/mol
Exact Mass433.05
IUPAC Name(3S)-1-(2-bromophenyl)-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H](N2CCN(Cc3cccs3)CC2)C(=O)N1c1ccccc1Br
InChIInChI=1S/C19H20BrN3O2S/c20-15-5-1-2-6-16(15)23-18(24)12-17(19(23)25)22-9-7-21(8-10-22)13-14-4-3-11-26-14/h1-6,11,17H,7-10,12-13H2/t17-/m0/s1
InChIKeyAOXGWTMOOFRERN-KRWDZBQOSA-N
XLogP2.96
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(2,4-dimethoxyphenyl)-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 30671192
(3S)-3-(4-benzylpiperazin-1-yl)-1-(2-bromo-4-methylphenyl)pyrrolidine-2,5-dione
CID 51621006
(3R)-3-(4-benzylpiperazin-1-yl)-1-(2-chlorophenyl)pyrrolidine-2,5-dione
CID 1080528
(3S)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
CID 1258703
1-[(3S)-1-(2-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-phenylpiperidine-4-carboxamide
CID 26617908
(3R)-3-(4-benzylpiperazin-1-yl)-1-(2,4-dichlorophenyl)pyrrolidine-2,5-dione
CID 93235132
4-(thiophen-2-ylmethyl)piperazine-1-carbaldehyde
CID 60679812
3-(4-benzylpiperazin-1-yl)-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
CID 3109148
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 1040904
1-(thiophen-2-ylmethyl)piperidin-4-one
CID 18001837
2-[2-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]thiophene-3-carbonitrile
CID 127428000
1-[(2-bromo-4-fluorophenyl)methyl]-4-(thiophen-2-ylmethyl)piperazine
CID 55502518

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-bromophenyl)-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(2-bromophenyl)-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidine-2,5-dione (CID 98345854) is (3S)-1-(2-bromophenyl)-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(2-bromophenyl)-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(2-bromophenyl)-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidine-2,5-dione is O=C1C[C@H](N2CCN(Cc3cccs3)CC2)C(=O)N1c1ccccc1Br.
What is the InChIKey of (3S)-1-(2-bromophenyl)-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The InChIKey is AOXGWTMOOFRERN-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20BrN3O2S/c20-15-5-1-2-6-16(15)23-18(24)12-17(19(23)25)22-9-7-21(8-10-22)13-14-4-3-11-26-14/h1-6,11,17H,7-10,12-13H2/t17-/m0/s1.
What are the key properties of (3S)-1-(2-bromophenyl)-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidine-2,5-dione?
(3S)-1-(2-bromophenyl)-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 434.36 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-bromophenyl)-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 98345854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).