(3S,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide

C22H28O2S — CID 18741368

IUPAC(3S,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide
SMILESCCCC[C@@]1(CC)C[C@H](c2ccccc2)c2ccccc2S(=O)(=O)C1
InChIInChI=1S/C22H28O2S/c1-3-5-15-22(4-2)16-20(18-11-7-6-8-12-18)19-13-9-10-14-21(19)25(23,24)17-22/h6-14,20H,3-5,15-17H2,1-2H3/t20-,22+/m1/s1
InChIKeyJRIVXCQZMQNIJP-IRLDBZIGSA-N
MW356.53 g/mol
LogP5.58
Rot. Bonds5

About (3S,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide

(3S,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide (PubChem CID 18741368) has the molecular formula C22H28O2S and a molecular weight of 356.53 g/mol. Its IUPAC name is (3S,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide.

Molecular Properties

Compound Name(3S,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide
PubChem CID18741368
Molecular FormulaC22H28O2S
Molecular Weight356.53 g/mol
Exact Mass356.18
IUPAC Name(3S,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide
SMILESCCCC[C@@]1(CC)C[C@H](c2ccccc2)c2ccccc2S(=O)(=O)C1
InChIInChI=1S/C22H28O2S/c1-3-5-15-22(4-2)16-20(18-11-7-6-8-12-18)19-13-9-10-14-21(19)25(23,24)17-22/h6-14,20H,3-5,15-17H2,1-2H3/t20-,22+/m1/s1
InChIKeyJRIVXCQZMQNIJP-IRLDBZIGSA-N
XLogP5.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.53
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide with MolForge

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Launch Full Analysis

Related Compounds

3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-ol
CID 175400815
(3S,5R)-3-butyl-3-ethyl-N,N-dimethyl-5-[3-(methylamino)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-7-amine
CID 143885354
(3S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,5-dihydro-1λ6-benzothiepin-4-one
CID 90901028
3-ethyl-5-phenyl-3-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
CID 67569586
3,3-diethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
CID 54329494
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-1,1-dioxo-5-phenylsulfanyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 22678832
(3S,5S)-3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
CID 67570095
(3R,5R)-3-butyl-3-ethyl-5-thiophen-2-yl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide
CID 18665628
3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
CID 67570571
3-ethyl-3-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
CID 54263126

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide?
The IUPAC name of (3S,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide (CID 18741368) is (3S,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide.
What is the SMILES notation for (3S,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide?
The canonical SMILES for (3S,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide is CCCC[C@@]1(CC)C[C@H](c2ccccc2)c2ccccc2S(=O)(=O)C1.
What is the InChIKey of (3S,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide?
The InChIKey is JRIVXCQZMQNIJP-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H28O2S/c1-3-5-15-22(4-2)16-20(18-11-7-6-8-12-18)19-13-9-10-14-21(19)25(23,24)17-22/h6-14,20H,3-5,15-17H2,1-2H3/t20-,22+/m1/s1.
What are the key properties of (3S,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide?
(3S,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide has a molecular weight of 356.53 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide is sourced from PubChem (CID 18741368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).