(3R,5S)-3-(ethoxymethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide

C20H25NO3S — CID 18665635

IUPAC(3R,5S)-3-(ethoxymethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide
SMILESCCOC[C@]1(CC)CS(=O)(=O)c2ccccc2[C@H](c2ccccc2)N1
InChIInChI=1S/C20H25NO3S/c1-3-20(14-24-4-2)15-25(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/t19-,20+/m0/s1
InChIKeyIRFGBXNJPAJUOM-VQTJNVASSA-N
MW359.49 g/mol
LogP3.34
Rot. Bonds5

About (3R,5S)-3-(ethoxymethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide

(3R,5S)-3-(ethoxymethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide (PubChem CID 18665635) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is (3R,5S)-3-(ethoxymethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3R,5S)-3-(ethoxymethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide
PubChem CID18665635
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name(3R,5S)-3-(ethoxymethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide
SMILESCCOC[C@]1(CC)CS(=O)(=O)c2ccccc2[C@H](c2ccccc2)N1
InChIInChI=1S/C20H25NO3S/c1-3-20(14-24-4-2)15-25(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/t19-,20+/m0/s1
InChIKeyIRFGBXNJPAJUOM-VQTJNVASSA-N
XLogP3.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,5S)-3-(ethoxymethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide with MolForge

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

Launch Full Analysis

Related Compounds

3,3-diethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
CID 54329494
3-ethyl-5-phenyl-3-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
CID 67569586
(3S,5S)-3-ethyl-3-(2-methylpropyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
CID 67840094
(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-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
(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-methylphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
CID 67570386
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-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
CID 67570571
(3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrate;hydrochloride
CID 67694420

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-(ethoxymethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of (3R,5S)-3-(ethoxymethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide (CID 18665635) is (3R,5S)-3-(ethoxymethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for (3R,5S)-3-(ethoxymethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for (3R,5S)-3-(ethoxymethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide is CCOC[C@]1(CC)CS(=O)(=O)c2ccccc2[C@H](c2ccccc2)N1.
What is the InChIKey of (3R,5S)-3-(ethoxymethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide?
The InChIKey is IRFGBXNJPAJUOM-VQTJNVASSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-3-20(14-24-4-2)15-25(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/t19-,20+/m0/s1.
What are the key properties of (3R,5S)-3-(ethoxymethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide?
(3R,5S)-3-(ethoxymethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide has a molecular weight of 359.49 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-(ethoxymethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 18665635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).