7-bromo-3-ethyl-3-methyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide

C18H20BrNO2S — CID 142111911

IUPAC7-bromo-3-ethyl-3-methyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
SMILESCCC1(C)CN(c2ccccc2)c2cc(Br)ccc2S(=O)(=O)C1
InChIInChI=1S/C18H20BrNO2S/c1-3-18(2)12-20(15-7-5-4-6-8-15)16-11-14(19)9-10-17(16)23(21,22)13-18/h4-11H,3,12-13H2,1-2H3
InChIKeyBCMNRLHNQQEKTL-UHFFFAOYSA-N
MW394.33 g/mol
LogP4.79
Rot. Bonds2

About 7-bromo-3-ethyl-3-methyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide

7-bromo-3-ethyl-3-methyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide (PubChem CID 142111911) has the molecular formula C18H20BrNO2S and a molecular weight of 394.33 g/mol. Its IUPAC name is 7-bromo-3-ethyl-3-methyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name7-bromo-3-ethyl-3-methyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
PubChem CID142111911
Molecular FormulaC18H20BrNO2S
Molecular Weight394.33 g/mol
Exact Mass393.04
IUPAC Name7-bromo-3-ethyl-3-methyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
SMILESCCC1(C)CN(c2ccccc2)c2cc(Br)ccc2S(=O)(=O)C1
InChIInChI=1S/C18H20BrNO2S/c1-3-18(2)12-20(15-7-5-4-6-8-15)16-11-14(19)9-10-17(16)23(21,22)13-18/h4-11H,3,12-13H2,1-2H3
InChIKeyBCMNRLHNQQEKTL-UHFFFAOYSA-N
XLogP4.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-diethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 172715479
3-butyl-3,8-dimethyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 174198766
(3S)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
CID 154618625
3-butyl-7-(dimethylamino)-3-methyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
CID 154618730
3,3-diethyl-7,8-dimethoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 19599348
2-[(3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)methylsulfanyl]acetic acid
CID 170940901
(3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
CID 10479011
7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
CID 22393125
7-bromo-8-methoxy-5-phenyl-3,3-dipropyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 18442452
3-[[(3R)-3-butyl-3-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid
CID 155025323
3,3-dibutyl-7-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
CID 146268746
3-[[(3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid
CID 154618750

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-ethyl-3-methyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide?
The IUPAC name of 7-bromo-3-ethyl-3-methyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide (CID 142111911) is 7-bromo-3-ethyl-3-methyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 7-bromo-3-ethyl-3-methyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide?
The canonical SMILES for 7-bromo-3-ethyl-3-methyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide is CCC1(C)CN(c2ccccc2)c2cc(Br)ccc2S(=O)(=O)C1.
What is the InChIKey of 7-bromo-3-ethyl-3-methyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide?
The InChIKey is BCMNRLHNQQEKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO2S/c1-3-18(2)12-20(15-7-5-4-6-8-15)16-11-14(19)9-10-17(16)23(21,22)13-18/h4-11H,3,12-13H2,1-2H3.
What are the key properties of 7-bromo-3-ethyl-3-methyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide?
7-bromo-3-ethyl-3-methyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide has a molecular weight of 394.33 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-ethyl-3-methyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 142111911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).