8-methyl-2,3,11,12-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzoxazepin-4-one

C16H15NO2S — CID 90698122

IUPAC8-methyl-2,3,11,12-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzoxazepin-4-one
SMILESCc1ccc2c(c1)Oc1sc3c(c1CN2)CCCC3=O
InChIInChI=1S/C16H15NO2S/c1-9-5-6-12-14(7-9)19-16-11(8-17-12)10-3-2-4-13(18)15(10)20-16/h5-7,17H,2-4,8H2,1H3
InChIKeyPIIKLCPRPAKFQE-UHFFFAOYSA-N
MW285.37 g/mol
LogP4.29
Rot. Bonds

About 8-methyl-2,3,11,12-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzoxazepin-4-one

8-methyl-2,3,11,12-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzoxazepin-4-one (PubChem CID 90698122) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 8-methyl-2,3,11,12-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzoxazepin-4-one.

Molecular Properties

Compound Name8-methyl-2,3,11,12-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzoxazepin-4-one
PubChem CID90698122
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name8-methyl-2,3,11,12-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzoxazepin-4-one
SMILESCc1ccc2c(c1)Oc1sc3c(c1CN2)CCCC3=O
InChIInChI=1S/C16H15NO2S/c1-9-5-6-12-14(7-9)19-16-11(8-17-12)10-3-2-4-13(18)15(10)20-16/h5-7,17H,2-4,8H2,1H3
InChIKeyPIIKLCPRPAKFQE-UHFFFAOYSA-N
XLogP4.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2,3,11,12-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzoxazepin-4-one?
The IUPAC name of 8-methyl-2,3,11,12-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzoxazepin-4-one (CID 90698122) is 8-methyl-2,3,11,12-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzoxazepin-4-one.
What is the SMILES notation for 8-methyl-2,3,11,12-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzoxazepin-4-one?
The canonical SMILES for 8-methyl-2,3,11,12-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzoxazepin-4-one is Cc1ccc2c(c1)Oc1sc3c(c1CN2)CCCC3=O.
What is the InChIKey of 8-methyl-2,3,11,12-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzoxazepin-4-one?
The InChIKey is PIIKLCPRPAKFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-9-5-6-12-14(7-9)19-16-11(8-17-12)10-3-2-4-13(18)15(10)20-16/h5-7,17H,2-4,8H2,1H3.
What are the key properties of 8-methyl-2,3,11,12-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzoxazepin-4-one?
8-methyl-2,3,11,12-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzoxazepin-4-one has a molecular weight of 285.37 g/mol, XLogP of 4.29, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2,3,11,12-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzoxazepin-4-one is sourced from PubChem (CID 90698122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).