3-ethyl-5-phenyl-3-[(Z)-4,4,4-trifluorobut-1-enyl]-2H-1,4-benzothiazepine

C21H20F3NS — CID 70103284

IUPAC3-ethyl-5-phenyl-3-[(Z)-4,4,4-trifluorobut-1-enyl]-2H-1,4-benzothiazepine
SMILESCCC1(/C=C\CC(F)(F)F)CSc2ccccc2C(c2ccccc2)=N1
InChIInChI=1S/C21H20F3NS/c1-2-20(13-8-14-21(22,23)24)15-26-18-12-7-6-11-17(18)19(25-20)16-9-4-3-5-10-16/h3-13H,2,14-15H2,1H3/b13-8-
InChIKeyDQKKOWFPYAVDLQ-JYRVWZFOSA-N
MW375.46 g/mol
LogP6.29
Rot. Bonds4

About 3-ethyl-5-phenyl-3-[(Z)-4,4,4-trifluorobut-1-enyl]-2H-1,4-benzothiazepine

3-ethyl-5-phenyl-3-[(Z)-4,4,4-trifluorobut-1-enyl]-2H-1,4-benzothiazepine (PubChem CID 70103284) has the molecular formula C21H20F3NS and a molecular weight of 375.46 g/mol. Its IUPAC name is 3-ethyl-5-phenyl-3-[(Z)-4,4,4-trifluorobut-1-enyl]-2H-1,4-benzothiazepine.

Molecular Properties

Compound Name3-ethyl-5-phenyl-3-[(Z)-4,4,4-trifluorobut-1-enyl]-2H-1,4-benzothiazepine
PubChem CID70103284
Molecular FormulaC21H20F3NS
Molecular Weight375.46 g/mol
Exact Mass375.13
IUPAC Name3-ethyl-5-phenyl-3-[(Z)-4,4,4-trifluorobut-1-enyl]-2H-1,4-benzothiazepine
SMILESCCC1(/C=C\CC(F)(F)F)CSc2ccccc2C(c2ccccc2)=N1
InChIInChI=1S/C21H20F3NS/c1-2-20(13-8-14-21(22,23)24)15-26-18-12-7-6-11-17(18)19(25-20)16-9-4-3-5-10-16/h3-13H,2,14-15H2,1H3/b13-8-
InChIKeyDQKKOWFPYAVDLQ-JYRVWZFOSA-N
XLogP6.29
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.46
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-phenyl-3-[(Z)-4,4,4-trifluorobut-1-enyl]-2H-1,4-benzothiazepine?
The IUPAC name of 3-ethyl-5-phenyl-3-[(Z)-4,4,4-trifluorobut-1-enyl]-2H-1,4-benzothiazepine (CID 70103284) is 3-ethyl-5-phenyl-3-[(Z)-4,4,4-trifluorobut-1-enyl]-2H-1,4-benzothiazepine.
What is the SMILES notation for 3-ethyl-5-phenyl-3-[(Z)-4,4,4-trifluorobut-1-enyl]-2H-1,4-benzothiazepine?
The canonical SMILES for 3-ethyl-5-phenyl-3-[(Z)-4,4,4-trifluorobut-1-enyl]-2H-1,4-benzothiazepine is CCC1(/C=C\CC(F)(F)F)CSc2ccccc2C(c2ccccc2)=N1.
What is the InChIKey of 3-ethyl-5-phenyl-3-[(Z)-4,4,4-trifluorobut-1-enyl]-2H-1,4-benzothiazepine?
The InChIKey is DQKKOWFPYAVDLQ-JYRVWZFOSA-N. The full InChI is InChI=1S/C21H20F3NS/c1-2-20(13-8-14-21(22,23)24)15-26-18-12-7-6-11-17(18)19(25-20)16-9-4-3-5-10-16/h3-13H,2,14-15H2,1H3/b13-8-.
What are the key properties of 3-ethyl-5-phenyl-3-[(Z)-4,4,4-trifluorobut-1-enyl]-2H-1,4-benzothiazepine?
3-ethyl-5-phenyl-3-[(Z)-4,4,4-trifluorobut-1-enyl]-2H-1,4-benzothiazepine has a molecular weight of 375.46 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-phenyl-3-[(Z)-4,4,4-trifluorobut-1-enyl]-2H-1,4-benzothiazepine is sourced from PubChem (CID 70103284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).