4-phenylmethoxy-1,2-benzothiazepin-3-one

C16H13NO2S — CID 67957885

IUPAC4-phenylmethoxy-1,2-benzothiazepin-3-one
SMILESO=C1NSc2ccccc2C=C1OCc1ccccc1
InChIInChI=1S/C16H13NO2S/c18-16-14(19-11-12-6-2-1-3-7-12)10-13-8-4-5-9-15(13)20-17-16/h1-10H,11H2,(H,17,18)
InChIKeyIPWNNXRJGGHGGH-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.38
Rot. Bonds3

About 4-phenylmethoxy-1,2-benzothiazepin-3-one

4-phenylmethoxy-1,2-benzothiazepin-3-one (PubChem CID 67957885) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-phenylmethoxy-1,2-benzothiazepin-3-one.

Molecular Properties

Compound Name4-phenylmethoxy-1,2-benzothiazepin-3-one
PubChem CID67957885
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name4-phenylmethoxy-1,2-benzothiazepin-3-one
SMILESO=C1NSc2ccccc2C=C1OCc1ccccc1
InChIInChI=1S/C16H13NO2S/c18-16-14(19-11-12-6-2-1-3-7-12)10-13-8-4-5-9-15(13)20-17-16/h1-10H,11H2,(H,17,18)
InChIKeyIPWNNXRJGGHGGH-UHFFFAOYSA-N
XLogP3.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxy-1,2-benzothiazepin-3-one?
The IUPAC name of 4-phenylmethoxy-1,2-benzothiazepin-3-one (CID 67957885) is 4-phenylmethoxy-1,2-benzothiazepin-3-one.
What is the SMILES notation for 4-phenylmethoxy-1,2-benzothiazepin-3-one?
The canonical SMILES for 4-phenylmethoxy-1,2-benzothiazepin-3-one is O=C1NSc2ccccc2C=C1OCc1ccccc1.
What is the InChIKey of 4-phenylmethoxy-1,2-benzothiazepin-3-one?
The InChIKey is IPWNNXRJGGHGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c18-16-14(19-11-12-6-2-1-3-7-12)10-13-8-4-5-9-15(13)20-17-16/h1-10H,11H2,(H,17,18).
What are the key properties of 4-phenylmethoxy-1,2-benzothiazepin-3-one?
4-phenylmethoxy-1,2-benzothiazepin-3-one has a molecular weight of 283.35 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxy-1,2-benzothiazepin-3-one is sourced from PubChem (CID 67957885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).