9-methoxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]oxazepin-5-one

C12H11NO3S — CID 512548

IUPAC9-methoxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]oxazepin-5-one
SMILESCOc1ccc2sc3c(c2c1)OCCNC3=O
InChIInChI=1S/C12H11NO3S/c1-15-7-2-3-9-8(6-7)10-11(17-9)12(14)13-4-5-16-10/h2-3,6H,4-5H2,1H3,(H,13,14)
InChIKeyVZNXXOJRCJHUMN-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.03
Rot. Bonds1

About 9-methoxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]oxazepin-5-one

9-methoxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]oxazepin-5-one (PubChem CID 512548) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 9-methoxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name9-methoxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]oxazepin-5-one
PubChem CID512548
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name9-methoxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]oxazepin-5-one
SMILESCOc1ccc2sc3c(c2c1)OCCNC3=O
InChIInChI=1S/C12H11NO3S/c1-15-7-2-3-9-8(6-7)10-11(17-9)12(14)13-4-5-16-10/h2-3,6H,4-5H2,1H3,(H,13,14)
InChIKeyVZNXXOJRCJHUMN-UHFFFAOYSA-N
XLogP2.03
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]oxazepin-5-one?
The IUPAC name of 9-methoxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]oxazepin-5-one (CID 512548) is 9-methoxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]oxazepin-5-one.
What is the SMILES notation for 9-methoxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]oxazepin-5-one?
The canonical SMILES for 9-methoxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]oxazepin-5-one is COc1ccc2sc3c(c2c1)OCCNC3=O.
What is the InChIKey of 9-methoxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]oxazepin-5-one?
The InChIKey is VZNXXOJRCJHUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-15-7-2-3-9-8(6-7)10-11(17-9)12(14)13-4-5-16-10/h2-3,6H,4-5H2,1H3,(H,13,14).
What are the key properties of 9-methoxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]oxazepin-5-one?
9-methoxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]oxazepin-5-one has a molecular weight of 249.29 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]oxazepin-5-one is sourced from PubChem (CID 512548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).