9-methoxy-6-propyl-7H-benzo[d][1,2]benzothiazepine 5,5-dioxide

C17H19NO3S — CID 44602045

IUPAC9-methoxy-6-propyl-7H-benzo[d][1,2]benzothiazepine 5,5-dioxide
SMILESCCCN1Cc2cc(OC)ccc2-c2ccccc2S1(=O)=O
InChIInChI=1S/C17H19NO3S/c1-3-10-18-12-13-11-14(21-2)8-9-15(13)16-6-4-5-7-17(16)22(18,19)20/h4-9,11H,3,10,12H2,1-2H3
InChIKeyPOZFPDQLOXBYDM-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.28
Rot. Bonds3

About 9-methoxy-6-propyl-7H-benzo[d][1,2]benzothiazepine 5,5-dioxide

9-methoxy-6-propyl-7H-benzo[d][1,2]benzothiazepine 5,5-dioxide (PubChem CID 44602045) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 9-methoxy-6-propyl-7H-benzo[d][1,2]benzothiazepine 5,5-dioxide.

Molecular Properties

Compound Name9-methoxy-6-propyl-7H-benzo[d][1,2]benzothiazepine 5,5-dioxide
PubChem CID44602045
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name9-methoxy-6-propyl-7H-benzo[d][1,2]benzothiazepine 5,5-dioxide
SMILESCCCN1Cc2cc(OC)ccc2-c2ccccc2S1(=O)=O
InChIInChI=1S/C17H19NO3S/c1-3-10-18-12-13-11-14(21-2)8-9-15(13)16-6-4-5-7-17(16)22(18,19)20/h4-9,11H,3,10,12H2,1-2H3
InChIKeyPOZFPDQLOXBYDM-UHFFFAOYSA-N
XLogP3.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-6-propyl-7H-benzo[d][1,2]benzothiazepine 5,5-dioxide?
The IUPAC name of 9-methoxy-6-propyl-7H-benzo[d][1,2]benzothiazepine 5,5-dioxide (CID 44602045) is 9-methoxy-6-propyl-7H-benzo[d][1,2]benzothiazepine 5,5-dioxide.
What is the SMILES notation for 9-methoxy-6-propyl-7H-benzo[d][1,2]benzothiazepine 5,5-dioxide?
The canonical SMILES for 9-methoxy-6-propyl-7H-benzo[d][1,2]benzothiazepine 5,5-dioxide is CCCN1Cc2cc(OC)ccc2-c2ccccc2S1(=O)=O.
What is the InChIKey of 9-methoxy-6-propyl-7H-benzo[d][1,2]benzothiazepine 5,5-dioxide?
The InChIKey is POZFPDQLOXBYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-3-10-18-12-13-11-14(21-2)8-9-15(13)16-6-4-5-7-17(16)22(18,19)20/h4-9,11H,3,10,12H2,1-2H3.
What are the key properties of 9-methoxy-6-propyl-7H-benzo[d][1,2]benzothiazepine 5,5-dioxide?
9-methoxy-6-propyl-7H-benzo[d][1,2]benzothiazepine 5,5-dioxide has a molecular weight of 317.41 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-6-propyl-7H-benzo[d][1,2]benzothiazepine 5,5-dioxide is sourced from PubChem (CID 44602045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).