(3S,5S)-3-ethyl-3-(2-methylpropyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

C21H27NO2S — CID 67840094

IUPAC(3S,5S)-3-ethyl-3-(2-methylpropyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCC[C@]1(CC(C)C)CS(=O)(=O)c2ccccc2[C@H](c2ccccc2)N1
InChIInChI=1S/C21H27NO2S/c1-4-21(14-16(2)3)15-25(23,24)19-13-9-8-12-18(19)20(22-21)17-10-6-5-7-11-17/h5-13,16,20,22H,4,14-15H2,1-3H3/t20-,21-/m0/s1
InChIKeyYXXFUGOZUAWMCF-SFTDATJTSA-N
MW357.52 g/mol
LogP4.35
Rot. Bonds4

About (3S,5S)-3-ethyl-3-(2-methylpropyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

(3S,5S)-3-ethyl-3-(2-methylpropyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 67840094) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is (3S,5S)-3-ethyl-3-(2-methylpropyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3S,5S)-3-ethyl-3-(2-methylpropyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID67840094
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name(3S,5S)-3-ethyl-3-(2-methylpropyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCC[C@]1(CC(C)C)CS(=O)(=O)c2ccccc2[C@H](c2ccccc2)N1
InChIInChI=1S/C21H27NO2S/c1-4-21(14-16(2)3)15-25(23,24)19-13-9-8-12-18(19)20(22-21)17-10-6-5-7-11-17/h5-13,16,20,22H,4,14-15H2,1-3H3/t20-,21-/m0/s1
InChIKeyYXXFUGOZUAWMCF-SFTDATJTSA-N
XLogP4.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-diethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
CID 54329494
(3S,5R)-3-ethyl-3-(3-methylbutyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
CID 70301432
(2R)-1-[(3S,5S)-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]butan-2-ol
CID 22882953
3-ethyl-5-phenyl-3-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
CID 67569586
(3R,5S)-3-(ethoxymethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide
CID 18665635
3-ethyl-3-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
CID 54263126
(3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
CID 67694421
4-[(3R,5S)-3-butyl-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenol
CID 22882951
3-butyl-3-ethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
CID 67570386
(3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrate;hydrochloride
CID 67694420
(3S,5S)-3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
CID 67570095
3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
CID 67570571

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-ethyl-3-(2-methylpropyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of (3S,5S)-3-ethyl-3-(2-methylpropyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (CID 67840094) is (3S,5S)-3-ethyl-3-(2-methylpropyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for (3S,5S)-3-ethyl-3-(2-methylpropyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for (3S,5S)-3-ethyl-3-(2-methylpropyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is CC[C@]1(CC(C)C)CS(=O)(=O)c2ccccc2[C@H](c2ccccc2)N1.
What is the InChIKey of (3S,5S)-3-ethyl-3-(2-methylpropyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is YXXFUGOZUAWMCF-SFTDATJTSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-4-21(14-16(2)3)15-25(23,24)19-13-9-8-12-18(19)20(22-21)17-10-6-5-7-11-17/h5-13,16,20,22H,4,14-15H2,1-3H3/t20-,21-/m0/s1.
What are the key properties of (3S,5S)-3-ethyl-3-(2-methylpropyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
(3S,5S)-3-ethyl-3-(2-methylpropyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 357.52 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-ethyl-3-(2-methylpropyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 67840094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).