9-(2,5,6,7,8,9-hexahydro-1,2-benzothiazepin-3-yl)bicyclo[5.3.1]undecane-8,10-dione

C20H27NO2S — CID 163619345

IUPAC9-(2,5,6,7,8,9-hexahydro-1,2-benzothiazepin-3-yl)bicyclo[5.3.1]undecane-8,10-dione
SMILESO=C1C2CCCCCC(C2)C(=O)C1C1=CCC2=C(CCCC2)SN1
InChIInChI=1S/C20H27NO2S/c22-19-14-7-2-1-3-8-15(12-14)20(23)18(19)16-11-10-13-6-4-5-9-17(13)24-21-16/h11,14-15,18,21H,1-10,12H2
InChIKeyHMTUZBXRJNENCG-UHFFFAOYSA-N
MW345.51 g/mol
LogP4.69
Rot. Bonds1

About 9-(2,5,6,7,8,9-hexahydro-1,2-benzothiazepin-3-yl)bicyclo[5.3.1]undecane-8,10-dione

9-(2,5,6,7,8,9-hexahydro-1,2-benzothiazepin-3-yl)bicyclo[5.3.1]undecane-8,10-dione (PubChem CID 163619345) has the molecular formula C20H27NO2S and a molecular weight of 345.51 g/mol. Its IUPAC name is 9-(2,5,6,7,8,9-hexahydro-1,2-benzothiazepin-3-yl)bicyclo[5.3.1]undecane-8,10-dione.

Molecular Properties

Compound Name9-(2,5,6,7,8,9-hexahydro-1,2-benzothiazepin-3-yl)bicyclo[5.3.1]undecane-8,10-dione
PubChem CID163619345
Molecular FormulaC20H27NO2S
Molecular Weight345.51 g/mol
Exact Mass345.18
IUPAC Name9-(2,5,6,7,8,9-hexahydro-1,2-benzothiazepin-3-yl)bicyclo[5.3.1]undecane-8,10-dione
SMILESO=C1C2CCCCCC(C2)C(=O)C1C1=CCC2=C(CCCC2)SN1
InChIInChI=1S/C20H27NO2S/c22-19-14-7-2-1-3-8-15(12-14)20(23)18(19)16-11-10-13-6-4-5-9-17(13)24-21-16/h11,14-15,18,21H,1-10,12H2
InChIKeyHMTUZBXRJNENCG-UHFFFAOYSA-N
XLogP4.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(2,5,6,7,8,9-hexahydro-1,2-benzothiazepin-3-yl)bicyclo[5.3.1]undecane-8,10-dione?
The IUPAC name of 9-(2,5,6,7,8,9-hexahydro-1,2-benzothiazepin-3-yl)bicyclo[5.3.1]undecane-8,10-dione (CID 163619345) is 9-(2,5,6,7,8,9-hexahydro-1,2-benzothiazepin-3-yl)bicyclo[5.3.1]undecane-8,10-dione.
What is the SMILES notation for 9-(2,5,6,7,8,9-hexahydro-1,2-benzothiazepin-3-yl)bicyclo[5.3.1]undecane-8,10-dione?
The canonical SMILES for 9-(2,5,6,7,8,9-hexahydro-1,2-benzothiazepin-3-yl)bicyclo[5.3.1]undecane-8,10-dione is O=C1C2CCCCCC(C2)C(=O)C1C1=CCC2=C(CCCC2)SN1.
What is the InChIKey of 9-(2,5,6,7,8,9-hexahydro-1,2-benzothiazepin-3-yl)bicyclo[5.3.1]undecane-8,10-dione?
The InChIKey is HMTUZBXRJNENCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2S/c22-19-14-7-2-1-3-8-15(12-14)20(23)18(19)16-11-10-13-6-4-5-9-17(13)24-21-16/h11,14-15,18,21H,1-10,12H2.
What are the key properties of 9-(2,5,6,7,8,9-hexahydro-1,2-benzothiazepin-3-yl)bicyclo[5.3.1]undecane-8,10-dione?
9-(2,5,6,7,8,9-hexahydro-1,2-benzothiazepin-3-yl)bicyclo[5.3.1]undecane-8,10-dione has a molecular weight of 345.51 g/mol, XLogP of 4.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,5,6,7,8,9-hexahydro-1,2-benzothiazepin-3-yl)bicyclo[5.3.1]undecane-8,10-dione is sourced from PubChem (CID 163619345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).