7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol

C23H30BrNO3S — CID 22393125

IUPAC7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(Br)c(O)cc2S(=O)(=O)C1
InChIInChI=1S/C23H30BrNO3S/c1-3-5-12-23(13-6-4-2)16-25(18-10-8-7-9-11-18)20-14-19(24)21(26)15-22(20)29(27,28)17-23/h7-11,14-15,26H,3-6,12-13,16-17H2,1-2H3
InChIKeyVRDLUUUHQJGYLU-UHFFFAOYSA-N
MW480.47 g/mol
LogP6.45
Rot. Bonds7

About 7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol

7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol (PubChem CID 22393125) has the molecular formula C23H30BrNO3S and a molecular weight of 480.47 g/mol. Its IUPAC name is 7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol.

Molecular Properties

Compound Name7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
PubChem CID22393125
Molecular FormulaC23H30BrNO3S
Molecular Weight480.47 g/mol
Exact Mass479.11
IUPAC Name7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(Br)c(O)cc2S(=O)(=O)C1
InChIInChI=1S/C23H30BrNO3S/c1-3-5-12-23(13-6-4-2)16-25(18-10-8-7-9-11-18)20-14-19(24)21(26)15-22(20)29(27,28)17-23/h7-11,14-15,26H,3-6,12-13,16-17H2,1-2H3
InChIKeyVRDLUUUHQJGYLU-UHFFFAOYSA-N
XLogP6.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.47
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol?
The IUPAC name of 7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol (CID 22393125) is 7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol.
What is the SMILES notation for 7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol?
The canonical SMILES for 7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol is CCCCC1(CCCC)CN(c2ccccc2)c2cc(Br)c(O)cc2S(=O)(=O)C1.
What is the InChIKey of 7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol?
The InChIKey is VRDLUUUHQJGYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrNO3S/c1-3-5-12-23(13-6-4-2)16-25(18-10-8-7-9-11-18)20-14-19(24)21(26)15-22(20)29(27,28)17-23/h7-11,14-15,26H,3-6,12-13,16-17H2,1-2H3.
What are the key properties of 7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol?
7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol has a molecular weight of 480.47 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol is sourced from PubChem (CID 22393125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).