4-[(3R,5S)-3-butyl-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenol

C21H27NO3S — CID 22882951

IUPAC4-[(3R,5S)-3-butyl-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenol
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccccc2[C@H](c2ccc(O)cc2)N1
InChIInChI=1S/C21H27NO3S/c1-3-5-14-21(4-2)15-26(24,25)19-9-7-6-8-18(19)20(22-21)16-10-12-17(23)13-11-16/h6-13,20,22-23H,3-5,14-15H2,1-2H3/t20-,21+/m0/s1
InChIKeyKMZOGLLFZOYAFR-LEWJYISDSA-N
MW373.52 g/mol
LogP4.20
Rot. Bonds5

About 4-[(3R,5S)-3-butyl-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenol

4-[(3R,5S)-3-butyl-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenol (PubChem CID 22882951) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is 4-[(3R,5S)-3-butyl-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenol.

Molecular Properties

Compound Name4-[(3R,5S)-3-butyl-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenol
PubChem CID22882951
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name4-[(3R,5S)-3-butyl-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenol
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccccc2[C@H](c2ccc(O)cc2)N1
InChIInChI=1S/C21H27NO3S/c1-3-5-14-21(4-2)15-26(24,25)19-9-7-6-8-18(19)20(22-21)16-10-12-17(23)13-11-16/h6-13,20,22-23H,3-5,14-15H2,1-2H3/t20-,21+/m0/s1
InChIKeyKMZOGLLFZOYAFR-LEWJYISDSA-N
XLogP4.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S)-3-butyl-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenol?
The IUPAC name of 4-[(3R,5S)-3-butyl-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenol (CID 22882951) is 4-[(3R,5S)-3-butyl-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenol.
What is the SMILES notation for 4-[(3R,5S)-3-butyl-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenol?
The canonical SMILES for 4-[(3R,5S)-3-butyl-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenol is CCCC[C@]1(CC)CS(=O)(=O)c2ccccc2[C@H](c2ccc(O)cc2)N1.
What is the InChIKey of 4-[(3R,5S)-3-butyl-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenol?
The InChIKey is KMZOGLLFZOYAFR-LEWJYISDSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-3-5-14-21(4-2)15-26(24,25)19-9-7-6-8-18(19)20(22-21)16-10-12-17(23)13-11-16/h6-13,20,22-23H,3-5,14-15H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of 4-[(3R,5S)-3-butyl-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenol?
4-[(3R,5S)-3-butyl-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenol has a molecular weight of 373.52 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5S)-3-butyl-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenol is sourced from PubChem (CID 22882951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).