(11R)-3-tert-butyl-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one

C19H21NO2S — CID 121430482

IUPAC(11R)-3-tert-butyl-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
SMILESCCN1C(=O)c2ccccc2[S@@](=O)c2ccc(C(C)(C)C)cc21
InChIInChI=1S/C19H21NO2S/c1-5-20-15-12-13(19(2,3)4)10-11-17(15)23(22)16-9-7-6-8-14(16)18(20)21/h6-12H,5H2,1-4H3/t23-/m1/s1
InChIKeyVJLXMUWIJNIQIQ-HSZRJFAPSA-N
MW327.45 g/mol
LogP4.13
Rot. Bonds1

About (11R)-3-tert-butyl-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one

(11R)-3-tert-butyl-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one (PubChem CID 121430482) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is (11R)-3-tert-butyl-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name(11R)-3-tert-butyl-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
PubChem CID121430482
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name(11R)-3-tert-butyl-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
SMILESCCN1C(=O)c2ccccc2[S@@](=O)c2ccc(C(C)(C)C)cc21
InChIInChI=1S/C19H21NO2S/c1-5-20-15-12-13(19(2,3)4)10-11-17(15)23(22)16-9-7-6-8-14(16)18(20)21/h6-12H,5H2,1-4H3/t23-/m1/s1
InChIKeyVJLXMUWIJNIQIQ-HSZRJFAPSA-N
XLogP4.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (11R)-3-tert-butyl-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of (11R)-3-tert-butyl-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one (CID 121430482) is (11R)-3-tert-butyl-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for (11R)-3-tert-butyl-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for (11R)-3-tert-butyl-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one is CCN1C(=O)c2ccccc2[S@@](=O)c2ccc(C(C)(C)C)cc21.
What is the InChIKey of (11R)-3-tert-butyl-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is VJLXMUWIJNIQIQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-5-20-15-12-13(19(2,3)4)10-11-17(15)23(22)16-9-7-6-8-14(16)18(20)21/h6-12H,5H2,1-4H3/t23-/m1/s1.
What are the key properties of (11R)-3-tert-butyl-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one?
(11R)-3-tert-butyl-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 327.45 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-3-tert-butyl-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 121430482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).