7-ethyliodanuidyl-2-propan-2-yl-6,7-dihydro-4H-thieno[2,3-b][1,4]oxazepin-5-one

C12H17INO2S- — CID 172587723

IUPAC7-ethyliodanuidyl-2-propan-2-yl-6,7-dihydro-4H-thieno[2,3-b][1,4]oxazepin-5-one
SMILESCC[I-]C1CC(=O)Nc2cc(C(C)C)sc2O1
InChIInChI=1S/C12H17INO2S/c1-4-13-10-6-11(15)14-8-5-9(7(2)3)17-12(8)16-10/h5,7,10H,4,6H2,1-3H3,(H,14,15)/q-1
InChIKeyBQHBPLOVVWVQEG-UHFFFAOYSA-N
MW366.24 g/mol
LogP0.03
Rot. Bonds3

About 7-ethyliodanuidyl-2-propan-2-yl-6,7-dihydro-4H-thieno[2,3-b][1,4]oxazepin-5-one

7-ethyliodanuidyl-2-propan-2-yl-6,7-dihydro-4H-thieno[2,3-b][1,4]oxazepin-5-one (PubChem CID 172587723) has the molecular formula C12H17INO2S- and a molecular weight of 366.24 g/mol. Its IUPAC name is 7-ethyliodanuidyl-2-propan-2-yl-6,7-dihydro-4H-thieno[2,3-b][1,4]oxazepin-5-one.

Molecular Properties

Compound Name7-ethyliodanuidyl-2-propan-2-yl-6,7-dihydro-4H-thieno[2,3-b][1,4]oxazepin-5-one
PubChem CID172587723
Molecular FormulaC12H17INO2S-
Molecular Weight366.24 g/mol
Exact Mass366.00
IUPAC Name7-ethyliodanuidyl-2-propan-2-yl-6,7-dihydro-4H-thieno[2,3-b][1,4]oxazepin-5-one
SMILESCC[I-]C1CC(=O)Nc2cc(C(C)C)sc2O1
InChIInChI=1S/C12H17INO2S/c1-4-13-10-6-11(15)14-8-5-9(7(2)3)17-12(8)16-10/h5,7,10H,4,6H2,1-3H3,(H,14,15)/q-1
InChIKeyBQHBPLOVVWVQEG-UHFFFAOYSA-N
XLogP0.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethyliodanuidyl-2-propan-2-yl-6,7-dihydro-4H-thieno[2,3-b][1,4]oxazepin-5-one?
The IUPAC name of 7-ethyliodanuidyl-2-propan-2-yl-6,7-dihydro-4H-thieno[2,3-b][1,4]oxazepin-5-one (CID 172587723) is 7-ethyliodanuidyl-2-propan-2-yl-6,7-dihydro-4H-thieno[2,3-b][1,4]oxazepin-5-one.
What is the SMILES notation for 7-ethyliodanuidyl-2-propan-2-yl-6,7-dihydro-4H-thieno[2,3-b][1,4]oxazepin-5-one?
The canonical SMILES for 7-ethyliodanuidyl-2-propan-2-yl-6,7-dihydro-4H-thieno[2,3-b][1,4]oxazepin-5-one is CC[I-]C1CC(=O)Nc2cc(C(C)C)sc2O1.
What is the InChIKey of 7-ethyliodanuidyl-2-propan-2-yl-6,7-dihydro-4H-thieno[2,3-b][1,4]oxazepin-5-one?
The InChIKey is BQHBPLOVVWVQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17INO2S/c1-4-13-10-6-11(15)14-8-5-9(7(2)3)17-12(8)16-10/h5,7,10H,4,6H2,1-3H3,(H,14,15)/q-1.
What are the key properties of 7-ethyliodanuidyl-2-propan-2-yl-6,7-dihydro-4H-thieno[2,3-b][1,4]oxazepin-5-one?
7-ethyliodanuidyl-2-propan-2-yl-6,7-dihydro-4H-thieno[2,3-b][1,4]oxazepin-5-one has a molecular weight of 366.24 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyliodanuidyl-2-propan-2-yl-6,7-dihydro-4H-thieno[2,3-b][1,4]oxazepin-5-one is sourced from PubChem (CID 172587723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).