4-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-3,3-dimethylpiperazine-2,6-dione

C12H15N3O5S — CID 115964537

IUPAC4-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-3,3-dimethylpiperazine-2,6-dione
SMILESCC(O)c1cc([N+](=O)[O-])c(N2CC(=O)NC(=O)C2(C)C)s1
InChIInChI=1S/C12H15N3O5S/c1-6(16)8-4-7(15(19)20)10(21-8)14-5-9(17)13-11(18)12(14,2)3/h4,6,16H,5H2,1-3H3,(H,13,17,18)
InChIKeyJVYDCFIKKFGGPU-UHFFFAOYSA-N
MW313.34 g/mol
LogP0.95
Rot. Bonds3

About 4-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-3,3-dimethylpiperazine-2,6-dione

4-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-3,3-dimethylpiperazine-2,6-dione (PubChem CID 115964537) has the molecular formula C12H15N3O5S and a molecular weight of 313.34 g/mol. Its IUPAC name is 4-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-3,3-dimethylpiperazine-2,6-dione
PubChem CID115964537
Molecular FormulaC12H15N3O5S
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Name4-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-3,3-dimethylpiperazine-2,6-dione
SMILESCC(O)c1cc([N+](=O)[O-])c(N2CC(=O)NC(=O)C2(C)C)s1
InChIInChI=1S/C12H15N3O5S/c1-6(16)8-4-7(15(19)20)10(21-8)14-5-9(17)13-11(18)12(14,2)3/h4,6,16H,5H2,1-3H3,(H,13,17,18)
InChIKeyJVYDCFIKKFGGPU-UHFFFAOYSA-N
XLogP0.95
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-3,3-dimethylpiperazine-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-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-3,3-dimethylpiperazine-2,6-dione (CID 115964537) is 4-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-3,3-dimethylpiperazine-2,6-dione is CC(O)c1cc([N+](=O)[O-])c(N2CC(=O)NC(=O)C2(C)C)s1.
What is the InChIKey of 4-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is JVYDCFIKKFGGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-6(16)8-4-7(15(19)20)10(21-8)14-5-9(17)13-11(18)12(14,2)3/h4,6,16H,5H2,1-3H3,(H,13,17,18).
What are the key properties of 4-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-3,3-dimethylpiperazine-2,6-dione?
4-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 313.34 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 115964537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).