2-thiophen-2-yl-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione

C12H14N2O2S — CID 143445263

IUPAC2-thiophen-2-yl-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione
SMILESO=C1C2CCCCCN2C(=O)N1c1cccs1
InChIInChI=1S/C12H14N2O2S/c15-11-9-5-2-1-3-7-13(9)12(16)14(11)10-6-4-8-17-10/h4,6,8-9H,1-3,5,7H2
InChIKeyPMAQJNHMIWBLCC-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.46
Rot. Bonds1

About 2-thiophen-2-yl-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione

2-thiophen-2-yl-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione (PubChem CID 143445263) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-thiophen-2-yl-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione.

Molecular Properties

Compound Name2-thiophen-2-yl-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione
PubChem CID143445263
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name2-thiophen-2-yl-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione
SMILESO=C1C2CCCCCN2C(=O)N1c1cccs1
InChIInChI=1S/C12H14N2O2S/c15-11-9-5-2-1-3-7-13(9)12(16)14(11)10-6-4-8-17-10/h4,6,8-9H,1-3,5,7H2
InChIKeyPMAQJNHMIWBLCC-UHFFFAOYSA-N
XLogP2.46
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7aS)-2-thiophen-2-yl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 102035527
5-Butyl-3-thiophen-2-ylimidazolidine-2,4-dione
CID 16660097
2-thiophen-2-yl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 16660099
2-Thiophen-2-yl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 16660250

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-yl-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione?
The IUPAC name of 2-thiophen-2-yl-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione (CID 143445263) is 2-thiophen-2-yl-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione.
What is the SMILES notation for 2-thiophen-2-yl-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione?
The canonical SMILES for 2-thiophen-2-yl-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione is O=C1C2CCCCCN2C(=O)N1c1cccs1.
What is the InChIKey of 2-thiophen-2-yl-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione?
The InChIKey is PMAQJNHMIWBLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c15-11-9-5-2-1-3-7-13(9)12(16)14(11)10-6-4-8-17-10/h4,6,8-9H,1-3,5,7H2.
What are the key properties of 2-thiophen-2-yl-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione?
2-thiophen-2-yl-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione has a molecular weight of 250.32 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-yl-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione is sourced from PubChem (CID 143445263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).