(3S,5S)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1,4-benzothiazepin-8-ol

C21H27NO2S — CID 67015343

IUPAC(3S,5S)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1,4-benzothiazepin-8-ol
SMILESCCCC[C@@]1(CC)CSc2cc(O)ccc2[C@H](c2ccccc2)N1O
InChIInChI=1S/C21H27NO2S/c1-3-5-13-21(4-2)15-25-19-14-17(23)11-12-18(19)20(22(21)24)16-9-7-6-8-10-16/h6-12,14,20,23-24H,3-5,13,15H2,1-2H3/t20-,21-/m0/s1
InChIKeyKBIJTLWOZHAVLQ-SFTDATJTSA-N
MW357.52 g/mol
LogP5.62
Rot. Bonds5

About (3S,5S)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1,4-benzothiazepin-8-ol

(3S,5S)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1,4-benzothiazepin-8-ol (PubChem CID 67015343) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is (3S,5S)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1,4-benzothiazepin-8-ol.

Molecular Properties

Compound Name(3S,5S)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1,4-benzothiazepin-8-ol
PubChem CID67015343
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name(3S,5S)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1,4-benzothiazepin-8-ol
SMILESCCCC[C@@]1(CC)CSc2cc(O)ccc2[C@H](c2ccccc2)N1O
InChIInChI=1S/C21H27NO2S/c1-3-5-13-21(4-2)15-25-19-14-17(23)11-12-18(19)20(22(21)24)16-9-7-6-8-10-16/h6-12,14,20,23-24H,3-5,13,15H2,1-2H3/t20-,21-/m0/s1
InChIKeyKBIJTLWOZHAVLQ-SFTDATJTSA-N
XLogP5.62
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.52
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1,4-benzothiazepin-8-ol?
The IUPAC name of (3S,5S)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1,4-benzothiazepin-8-ol (CID 67015343) is (3S,5S)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1,4-benzothiazepin-8-ol.
What is the SMILES notation for (3S,5S)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1,4-benzothiazepin-8-ol?
The canonical SMILES for (3S,5S)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1,4-benzothiazepin-8-ol is CCCC[C@@]1(CC)CSc2cc(O)ccc2[C@H](c2ccccc2)N1O.
What is the InChIKey of (3S,5S)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1,4-benzothiazepin-8-ol?
The InChIKey is KBIJTLWOZHAVLQ-SFTDATJTSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-3-5-13-21(4-2)15-25-19-14-17(23)11-12-18(19)20(22(21)24)16-9-7-6-8-10-16/h6-12,14,20,23-24H,3-5,13,15H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of (3S,5S)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1,4-benzothiazepin-8-ol?
(3S,5S)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1,4-benzothiazepin-8-ol has a molecular weight of 357.52 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-2,5-dihydro-1,4-benzothiazepin-8-ol is sourced from PubChem (CID 67015343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).