3-butyl-3-ethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride

C22H30ClNO2S — CID 67570386

IUPAC3-butyl-3-ethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
SMILESCCCCC1(CC)CS(=O)(=O)c2ccccc2C(c2ccc(C)cc2)N1.Cl
InChIInChI=1S/C22H29NO2S.ClH/c1-4-6-15-22(5-2)16-26(24,25)20-10-8-7-9-19(20)21(23-22)18-13-11-17(3)12-14-18;/h7-14,21,23H,4-6,15-16H2,1-3H3;1H
InChIKeyODOGNBINZJDZKC-UHFFFAOYSA-N
MW408.01 g/mol
LogP5.22
Rot. Bonds5

About 3-butyl-3-ethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride

3-butyl-3-ethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride (PubChem CID 67570386) has the molecular formula C22H30ClNO2S and a molecular weight of 408.01 g/mol. Its IUPAC name is 3-butyl-3-ethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride.

Molecular Properties

Compound Name3-butyl-3-ethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
PubChem CID67570386
Molecular FormulaC22H30ClNO2S
Molecular Weight408.01 g/mol
Exact Mass407.17
IUPAC Name3-butyl-3-ethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
SMILESCCCCC1(CC)CS(=O)(=O)c2ccccc2C(c2ccc(C)cc2)N1.Cl
InChIInChI=1S/C22H29NO2S.ClH/c1-4-6-15-22(5-2)16-26(24,25)20-10-8-7-9-19(20)21(23-22)18-13-11-17(3)12-14-18;/h7-14,21,23H,4-6,15-16H2,1-3H3;1H
InChIKeyODOGNBINZJDZKC-UHFFFAOYSA-N
XLogP5.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.01
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-butyl-3-ethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-ethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride?
The IUPAC name of 3-butyl-3-ethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride (CID 67570386) is 3-butyl-3-ethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride.
What is the SMILES notation for 3-butyl-3-ethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride?
The canonical SMILES for 3-butyl-3-ethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride is CCCCC1(CC)CS(=O)(=O)c2ccccc2C(c2ccc(C)cc2)N1.Cl.
What is the InChIKey of 3-butyl-3-ethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride?
The InChIKey is ODOGNBINZJDZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2S.ClH/c1-4-6-15-22(5-2)16-26(24,25)20-10-8-7-9-19(20)21(23-22)18-13-11-17(3)12-14-18;/h7-14,21,23H,4-6,15-16H2,1-3H3;1H.
What are the key properties of 3-butyl-3-ethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride?
3-butyl-3-ethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride has a molecular weight of 408.01 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-ethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride is sourced from PubChem (CID 67570386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).