(3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol

C21H26BrNO3S — CID 10479011

IUPAC(3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
SMILESCCCC[C@@]1(CC)CN(c2ccccc2)c2cc(Br)c(O)cc2S(=O)(=O)C1
InChIInChI=1S/C21H26BrNO3S/c1-3-5-11-21(4-2)14-23(16-9-7-6-8-10-16)18-12-17(22)19(24)13-20(18)27(25,26)15-21/h6-10,12-13,24H,3-5,11,14-15H2,1-2H3/t21-/m0/s1
InChIKeyAIXCHRBGJJOKMB-NRFANRHFSA-N
MW452.41 g/mol
LogP5.67
Rot. Bonds5

About (3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol

(3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol (PubChem CID 10479011) has the molecular formula C21H26BrNO3S and a molecular weight of 452.41 g/mol. Its IUPAC name is (3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol.

Molecular Properties

Compound Name(3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
PubChem CID10479011
Molecular FormulaC21H26BrNO3S
Molecular Weight452.41 g/mol
Exact Mass451.08
IUPAC Name(3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
SMILESCCCC[C@@]1(CC)CN(c2ccccc2)c2cc(Br)c(O)cc2S(=O)(=O)C1
InChIInChI=1S/C21H26BrNO3S/c1-3-5-11-21(4-2)14-23(16-9-7-6-8-10-16)18-12-17(22)19(24)13-20(18)27(25,26)15-21/h6-10,12-13,24H,3-5,11,14-15H2,1-2H3/t21-/m0/s1
InChIKeyAIXCHRBGJJOKMB-NRFANRHFSA-N
XLogP5.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.41
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol?
The IUPAC name of (3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol (CID 10479011) is (3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol.
What is the SMILES notation for (3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol?
The canonical SMILES for (3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol is CCCC[C@@]1(CC)CN(c2ccccc2)c2cc(Br)c(O)cc2S(=O)(=O)C1.
What is the InChIKey of (3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol?
The InChIKey is AIXCHRBGJJOKMB-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26BrNO3S/c1-3-5-11-21(4-2)14-23(16-9-7-6-8-10-16)18-12-17(22)19(24)13-20(18)27(25,26)15-21/h6-10,12-13,24H,3-5,11,14-15H2,1-2H3/t21-/m0/s1.
What are the key properties of (3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol?
(3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol has a molecular weight of 452.41 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol is sourced from PubChem (CID 10479011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).