7-bromo-3-butyl-3-ethyl-8-methoxy-5-methyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

C17H26BrNO3S — CID 123281472

IUPAC7-bromo-3-butyl-3-ethyl-8-methoxy-5-methyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCCCC1(CC)CS(=O)(=O)c2cc(OC)c(Br)cc2C(C)N1
InChIInChI=1S/C17H26BrNO3S/c1-5-7-8-17(6-2)11-23(20,21)16-10-15(22-4)14(18)9-13(16)12(3)19-17/h9-10,12,19H,5-8,11H2,1-4H3
InChIKeyBQCAHZCKEVEZJO-UHFFFAOYSA-N
MW404.37 g/mol
LogP4.23
Rot. Bonds5

About 7-bromo-3-butyl-3-ethyl-8-methoxy-5-methyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

7-bromo-3-butyl-3-ethyl-8-methoxy-5-methyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 123281472) has the molecular formula C17H26BrNO3S and a molecular weight of 404.37 g/mol. Its IUPAC name is 7-bromo-3-butyl-3-ethyl-8-methoxy-5-methyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name7-bromo-3-butyl-3-ethyl-8-methoxy-5-methyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID123281472
Molecular FormulaC17H26BrNO3S
Molecular Weight404.37 g/mol
Exact Mass403.08
IUPAC Name7-bromo-3-butyl-3-ethyl-8-methoxy-5-methyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCCCC1(CC)CS(=O)(=O)c2cc(OC)c(Br)cc2C(C)N1
InChIInChI=1S/C17H26BrNO3S/c1-5-7-8-17(6-2)11-23(20,21)16-10-15(22-4)14(18)9-13(16)12(3)19-17/h9-10,12,19H,5-8,11H2,1-4H3
InChIKeyBQCAHZCKEVEZJO-UHFFFAOYSA-N
XLogP4.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-bromo-3-butyl-3-ethyl-8-methoxy-5-methyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide with MolForge

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Related Compounds

(3R,5R)-3-butyl-3-ethyl-8-methoxy-5-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol
CID 129040012
3-butyl-3-ethyl-8-methoxy-5-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol
CID 123381083
3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonitrile
CID 67466005
(3S,5R)-3-butyl-3-[2-[[(3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-yl]oxy]ethyl]-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol
CID 129037804
3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-N-hydroxypropanamide
CID 123748578
4-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)butanenitrile
CID 67468335
(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol;(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-ol;bis((3R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol);(3R,5R)-3-butyl-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
CID 159900438
(3S,5S)-3-butyl-3-ethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
CID 70302390
(3S,5S)-3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
CID 67570095
3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propyl methanesulfonate
CID 71734125
2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-methylamino]acetic acid
CID 67464286
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 7-bromo-3-butyl-3-ethyl-8-methoxy-5-methyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of 7-bromo-3-butyl-3-ethyl-8-methoxy-5-methyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (CID 123281472) is 7-bromo-3-butyl-3-ethyl-8-methoxy-5-methyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 7-bromo-3-butyl-3-ethyl-8-methoxy-5-methyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for 7-bromo-3-butyl-3-ethyl-8-methoxy-5-methyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is CCCCC1(CC)CS(=O)(=O)c2cc(OC)c(Br)cc2C(C)N1.
What is the InChIKey of 7-bromo-3-butyl-3-ethyl-8-methoxy-5-methyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is BQCAHZCKEVEZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO3S/c1-5-7-8-17(6-2)11-23(20,21)16-10-15(22-4)14(18)9-13(16)12(3)19-17/h9-10,12,19H,5-8,11H2,1-4H3.
What are the key properties of 7-bromo-3-butyl-3-ethyl-8-methoxy-5-methyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
7-bromo-3-butyl-3-ethyl-8-methoxy-5-methyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 404.37 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-butyl-3-ethyl-8-methoxy-5-methyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 123281472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).