8-(4-acetylthiophen-2-yl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one

C20H12F3NO4S — CID 139479181

IUPAC8-(4-acetylthiophen-2-yl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCC(=O)c1csc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)c1
InChIInChI=1S/C20H12F3NO4S/c1-10(25)12-7-18(29-9-12)11-2-4-16-14(6-11)19(26)24-15-8-13(28-20(21,22)23)3-5-17(15)27-16/h2-9H,1H3,(H,24,26)
InChIKeyBKASYHVUNYISDE-UHFFFAOYSA-N
MW419.38 g/mol
LogP5.87
Rot. Bonds3

About 8-(4-acetylthiophen-2-yl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one

8-(4-acetylthiophen-2-yl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 139479181) has the molecular formula C20H12F3NO4S and a molecular weight of 419.38 g/mol. Its IUPAC name is 8-(4-acetylthiophen-2-yl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-(4-acetylthiophen-2-yl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID139479181
Molecular FormulaC20H12F3NO4S
Molecular Weight419.38 g/mol
Exact Mass419.04
IUPAC Name8-(4-acetylthiophen-2-yl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCC(=O)c1csc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)c1
InChIInChI=1S/C20H12F3NO4S/c1-10(25)12-7-18(29-9-12)11-2-4-16-14(6-11)19(26)24-15-8-13(28-20(21,22)23)3-5-17(15)27-16/h2-9H,1H3,(H,24,26)
InChIKeyBKASYHVUNYISDE-UHFFFAOYSA-N
XLogP5.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.38
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(4-acetylthiophen-2-yl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-(4-acetylthiophen-2-yl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (CID 139479181) is 8-(4-acetylthiophen-2-yl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-(4-acetylthiophen-2-yl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-(4-acetylthiophen-2-yl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is CC(=O)c1csc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)c1.
What is the InChIKey of 8-(4-acetylthiophen-2-yl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is BKASYHVUNYISDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3NO4S/c1-10(25)12-7-18(29-9-12)11-2-4-16-14(6-11)19(26)24-15-8-13(28-20(21,22)23)3-5-17(15)27-16/h2-9H,1H3,(H,24,26).
What are the key properties of 8-(4-acetylthiophen-2-yl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
8-(4-acetylthiophen-2-yl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 419.38 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-acetylthiophen-2-yl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 139479181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).