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

C21H26ClNO2S — CID 67694454

IUPAC3-but-1-enyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
SMILESCCC=CC1(CC)CS(=O)(=O)c2ccccc2C(c2ccccc2)N1.Cl
InChIInChI=1S/C21H25NO2S.ClH/c1-3-5-15-21(4-2)16-25(23,24)19-14-10-9-13-18(19)20(22-21)17-11-7-6-8-12-17;/h5-15,20,22H,3-4,16H2,1-2H3;1H
InChIKeyRRRMOELSVWYPLE-UHFFFAOYSA-N
MW391.96 g/mol
LogP4.69
Rot. Bonds4

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

3-but-1-enyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride (PubChem CID 67694454) has the molecular formula C21H26ClNO2S and a molecular weight of 391.96 g/mol. Its IUPAC name is 3-but-1-enyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride.

Molecular Properties

Compound Name3-but-1-enyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
PubChem CID67694454
Molecular FormulaC21H26ClNO2S
Molecular Weight391.96 g/mol
Exact Mass391.14
IUPAC Name3-but-1-enyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
SMILESCCC=CC1(CC)CS(=O)(=O)c2ccccc2C(c2ccccc2)N1.Cl
InChIInChI=1S/C21H25NO2S.ClH/c1-3-5-15-21(4-2)16-25(23,24)19-14-10-9-13-18(19)20(22-21)17-11-7-6-8-12-17;/h5-15,20,22H,3-4,16H2,1-2H3;1H
InChIKeyRRRMOELSVWYPLE-UHFFFAOYSA-N
XLogP4.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.96
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-1-enyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride?
The IUPAC name of 3-but-1-enyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride (CID 67694454) is 3-but-1-enyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride.
What is the SMILES notation for 3-but-1-enyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride?
The canonical SMILES for 3-but-1-enyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride is CCC=CC1(CC)CS(=O)(=O)c2ccccc2C(c2ccccc2)N1.Cl.
What is the InChIKey of 3-but-1-enyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride?
The InChIKey is RRRMOELSVWYPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S.ClH/c1-3-5-15-21(4-2)16-25(23,24)19-14-10-9-13-18(19)20(22-21)17-11-7-6-8-12-17;/h5-15,20,22H,3-4,16H2,1-2H3;1H.
What are the key properties of 3-but-1-enyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride?
3-but-1-enyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride has a molecular weight of 391.96 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-enyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride is sourced from PubChem (CID 67694454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).