4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-methylpiperazine-2,6-dione

C12H11ClN2O3S — CID 77111802

IUPAC4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)C=Cc1ccc(Cl)s1
InChIInChI=1S/C12H11ClN2O3S/c1-7-12(18)14-10(16)6-15(7)11(17)5-3-8-2-4-9(13)19-8/h2-5,7H,6H2,1H3,(H,14,16,18)
InChIKeyJYPJRZIAAYUJTC-UHFFFAOYSA-N
MW298.75 g/mol
LogP1.29
Rot. Bonds2

About 4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-methylpiperazine-2,6-dione

4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-methylpiperazine-2,6-dione (PubChem CID 77111802) has the molecular formula C12H11ClN2O3S and a molecular weight of 298.75 g/mol. Its IUPAC name is 4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-methylpiperazine-2,6-dione
PubChem CID77111802
Molecular FormulaC12H11ClN2O3S
Molecular Weight298.75 g/mol
Exact Mass298.02
IUPAC Name4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)C=Cc1ccc(Cl)s1
InChIInChI=1S/C12H11ClN2O3S/c1-7-12(18)14-10(16)6-15(7)11(17)5-3-8-2-4-9(13)19-8/h2-5,7H,6H2,1H3,(H,14,16,18)
InChIKeyJYPJRZIAAYUJTC-UHFFFAOYSA-N
XLogP1.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-methylpiperazine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-methylpiperazine-2,6-dione (CID 77111802) is 4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1C(=O)C=Cc1ccc(Cl)s1.
What is the InChIKey of 4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-methylpiperazine-2,6-dione?
The InChIKey is JYPJRZIAAYUJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3S/c1-7-12(18)14-10(16)6-15(7)11(17)5-3-8-2-4-9(13)19-8/h2-5,7H,6H2,1H3,(H,14,16,18).
What are the key properties of 4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-methylpiperazine-2,6-dione?
4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-methylpiperazine-2,6-dione has a molecular weight of 298.75 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 77111802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).