3-ethyl-5-phenyl-3-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride

C20H26ClNO2S — CID 67569586

IUPAC3-ethyl-5-phenyl-3-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
SMILESCCCC1(CC)CS(=O)(=O)c2ccccc2C(c2ccccc2)N1.Cl
InChIInChI=1S/C20H25NO2S.ClH/c1-3-14-20(4-2)15-24(22,23)18-13-9-8-12-17(18)19(21-20)16-10-6-5-7-11-16;/h5-13,19,21H,3-4,14-15H2,1-2H3;1H
InChIKeyKEVYIRKPAOQGTH-UHFFFAOYSA-N
MW379.95 g/mol
LogP4.52
Rot. Bonds4

About 3-ethyl-5-phenyl-3-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride

3-ethyl-5-phenyl-3-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride (PubChem CID 67569586) has the molecular formula C20H26ClNO2S and a molecular weight of 379.95 g/mol. Its IUPAC name is 3-ethyl-5-phenyl-3-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride.

Molecular Properties

Compound Name3-ethyl-5-phenyl-3-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
PubChem CID67569586
Molecular FormulaC20H26ClNO2S
Molecular Weight379.95 g/mol
Exact Mass379.14
IUPAC Name3-ethyl-5-phenyl-3-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
SMILESCCCC1(CC)CS(=O)(=O)c2ccccc2C(c2ccccc2)N1.Cl
InChIInChI=1S/C20H25NO2S.ClH/c1-3-14-20(4-2)15-24(22,23)18-13-9-8-12-17(18)19(21-20)16-10-6-5-7-11-16;/h5-13,19,21H,3-4,14-15H2,1-2H3;1H
InChIKeyKEVYIRKPAOQGTH-UHFFFAOYSA-N
XLogP4.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.95
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-phenyl-3-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride?
The IUPAC name of 3-ethyl-5-phenyl-3-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride (CID 67569586) is 3-ethyl-5-phenyl-3-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride.
What is the SMILES notation for 3-ethyl-5-phenyl-3-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride?
The canonical SMILES for 3-ethyl-5-phenyl-3-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride is CCCC1(CC)CS(=O)(=O)c2ccccc2C(c2ccccc2)N1.Cl.
What is the InChIKey of 3-ethyl-5-phenyl-3-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride?
The InChIKey is KEVYIRKPAOQGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S.ClH/c1-3-14-20(4-2)15-24(22,23)18-13-9-8-12-17(18)19(21-20)16-10-6-5-7-11-16;/h5-13,19,21H,3-4,14-15H2,1-2H3;1H.
What are the key properties of 3-ethyl-5-phenyl-3-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride?
3-ethyl-5-phenyl-3-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride has a molecular weight of 379.95 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-phenyl-3-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride is sourced from PubChem (CID 67569586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).