(3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrate;hydrochloride

C21H30ClNO4S — CID 67694420

IUPAC(3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrate;hydrochloride
SMILESCCOC(C)[C@@]1(CC)CS(=O)(=O)c2ccccc2[C@H](c2ccccc2)N1.Cl.O
InChIInChI=1S/C21H27NO3S.ClH.H2O/c1-4-21(16(3)25-5-2)15-26(23,24)19-14-10-9-13-18(19)20(22-21)17-11-7-6-8-12-17;;/h6-14,16,20,22H,4-5,15H2,1-3H3;1H;1H2/t16?,20-,21+;;/m0../s1
InChIKeyBTNCCOKSUBZWEZ-CYUBGAGQSA-N
MW427.99 g/mol
LogP3.32
Rot. Bonds5

About (3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrate;hydrochloride

(3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrate;hydrochloride (PubChem CID 67694420) has the molecular formula C21H30ClNO4S and a molecular weight of 427.99 g/mol. Its IUPAC name is (3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrate;hydrochloride.

Molecular Properties

Compound Name(3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrate;hydrochloride
PubChem CID67694420
Molecular FormulaC21H30ClNO4S
Molecular Weight427.99 g/mol
Exact Mass427.16
IUPAC Name(3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrate;hydrochloride
SMILESCCOC(C)[C@@]1(CC)CS(=O)(=O)c2ccccc2[C@H](c2ccccc2)N1.Cl.O
InChIInChI=1S/C21H27NO3S.ClH.H2O/c1-4-21(16(3)25-5-2)15-26(23,24)19-14-10-9-13-18(19)20(22-21)17-11-7-6-8-12-17;;/h6-14,16,20,22H,4-5,15H2,1-3H3;1H;1H2/t16?,20-,21+;;/m0../s1
InChIKeyBTNCCOKSUBZWEZ-CYUBGAGQSA-N
XLogP3.32
TPSA86.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.99
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
CID 67694421
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
3-ethyl-3-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
CID 54263126
(3S,5S)-3-ethyl-3-(2-methylpropyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
CID 67840094
(3R,5S)-3-(ethoxymethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide
CID 18665635
3-ethyl-5-phenyl-3-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
CID 67569586
3-but-1-enyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
CID 67694454
(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-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
CID 67570571
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

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrate;hydrochloride?
The IUPAC name of (3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrate;hydrochloride (CID 67694420) is (3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrate;hydrochloride.
What is the SMILES notation for (3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrate;hydrochloride?
The canonical SMILES for (3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrate;hydrochloride is CCOC(C)[C@@]1(CC)CS(=O)(=O)c2ccccc2[C@H](c2ccccc2)N1.Cl.O.
What is the InChIKey of (3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrate;hydrochloride?
The InChIKey is BTNCCOKSUBZWEZ-CYUBGAGQSA-N. The full InChI is InChI=1S/C21H27NO3S.ClH.H2O/c1-4-21(16(3)25-5-2)15-26(23,24)19-14-10-9-13-18(19)20(22-21)17-11-7-6-8-12-17;;/h6-14,16,20,22H,4-5,15H2,1-3H3;1H;1H2/t16?,20-,21+;;/m0../s1.
What are the key properties of (3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrate;hydrochloride?
(3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrate;hydrochloride has a molecular weight of 427.99 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrate;hydrochloride is sourced from PubChem (CID 67694420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).