3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]piperidine-2,6-dione

C13H15IN2O2S — CID 82689859

IUPAC3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]piperidine-2,6-dione
SMILESO=C1CCC(NC2CCCc3sc(I)cc32)C(=O)N1
InChIInChI=1S/C13H15IN2O2S/c14-11-6-7-8(2-1-3-10(7)19-11)15-9-4-5-12(17)16-13(9)18/h6,8-9,15H,1-5H2,(H,16,17,18)
InChIKeyNHHUVSUCAFRROY-UHFFFAOYSA-N
MW390.25 g/mol
LogP2.12
Rot. Bonds2

About 3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]piperidine-2,6-dione

3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]piperidine-2,6-dione (PubChem CID 82689859) has the molecular formula C13H15IN2O2S and a molecular weight of 390.25 g/mol. Its IUPAC name is 3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]piperidine-2,6-dione
PubChem CID82689859
Molecular FormulaC13H15IN2O2S
Molecular Weight390.25 g/mol
Exact Mass389.99
IUPAC Name3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]piperidine-2,6-dione
SMILESO=C1CCC(NC2CCCc3sc(I)cc32)C(=O)N1
InChIInChI=1S/C13H15IN2O2S/c14-11-6-7-8(2-1-3-10(7)19-11)15-9-4-5-12(17)16-13(9)18/h6,8-9,15H,1-5H2,(H,16,17,18)
InChIKeyNHHUVSUCAFRROY-UHFFFAOYSA-N
XLogP2.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.25
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]piperidine-2,6-dione?
The IUPAC name of 3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]piperidine-2,6-dione (CID 82689859) is 3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]piperidine-2,6-dione.
What is the SMILES notation for 3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]piperidine-2,6-dione?
The canonical SMILES for 3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]piperidine-2,6-dione is O=C1CCC(NC2CCCc3sc(I)cc32)C(=O)N1.
What is the InChIKey of 3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]piperidine-2,6-dione?
The InChIKey is NHHUVSUCAFRROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O2S/c14-11-6-7-8(2-1-3-10(7)19-11)15-9-4-5-12(17)16-13(9)18/h6,8-9,15H,1-5H2,(H,16,17,18).
What are the key properties of 3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]piperidine-2,6-dione?
3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]piperidine-2,6-dione has a molecular weight of 390.25 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]piperidine-2,6-dione is sourced from PubChem (CID 82689859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).