2-propyl-5H-thieno[2,3-b][1,5]benzoxazepin-4-one

C14H13NO2S — CID 18422310

IUPAC2-propyl-5H-thieno[2,3-b][1,5]benzoxazepin-4-one
SMILESCCCc1cc2c(s1)Oc1ccccc1NC2=O
InChIInChI=1S/C14H13NO2S/c1-2-5-9-8-10-13(16)15-11-6-3-4-7-12(11)17-14(10)18-9/h3-4,6-8H,2,5H2,1H3,(H,15,16)
InChIKeyAXLBXTKRIZHQRE-UHFFFAOYSA-N
MW259.33 g/mol
LogP4.06
Rot. Bonds2

About 2-propyl-5H-thieno[2,3-b][1,5]benzoxazepin-4-one

2-propyl-5H-thieno[2,3-b][1,5]benzoxazepin-4-one (PubChem CID 18422310) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-propyl-5H-thieno[2,3-b][1,5]benzoxazepin-4-one.

Molecular Properties

Compound Name2-propyl-5H-thieno[2,3-b][1,5]benzoxazepin-4-one
PubChem CID18422310
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name2-propyl-5H-thieno[2,3-b][1,5]benzoxazepin-4-one
SMILESCCCc1cc2c(s1)Oc1ccccc1NC2=O
InChIInChI=1S/C14H13NO2S/c1-2-5-9-8-10-13(16)15-11-6-3-4-7-12(11)17-14(10)18-9/h3-4,6-8H,2,5H2,1H3,(H,15,16)
InChIKeyAXLBXTKRIZHQRE-UHFFFAOYSA-N
XLogP4.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-5H-thieno[2,3-b][1,5]benzoxazepin-4-one?
The IUPAC name of 2-propyl-5H-thieno[2,3-b][1,5]benzoxazepin-4-one (CID 18422310) is 2-propyl-5H-thieno[2,3-b][1,5]benzoxazepin-4-one.
What is the SMILES notation for 2-propyl-5H-thieno[2,3-b][1,5]benzoxazepin-4-one?
The canonical SMILES for 2-propyl-5H-thieno[2,3-b][1,5]benzoxazepin-4-one is CCCc1cc2c(s1)Oc1ccccc1NC2=O.
What is the InChIKey of 2-propyl-5H-thieno[2,3-b][1,5]benzoxazepin-4-one?
The InChIKey is AXLBXTKRIZHQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-2-5-9-8-10-13(16)15-11-6-3-4-7-12(11)17-14(10)18-9/h3-4,6-8H,2,5H2,1H3,(H,15,16).
What are the key properties of 2-propyl-5H-thieno[2,3-b][1,5]benzoxazepin-4-one?
2-propyl-5H-thieno[2,3-b][1,5]benzoxazepin-4-one has a molecular weight of 259.33 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-5H-thieno[2,3-b][1,5]benzoxazepin-4-one is sourced from PubChem (CID 18422310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).