(3S,5S)-3-ethyl-8-methoxy-5-phenyl-3-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzothiazepine

C22H26F3NOS — CID 57132074

IUPAC(3S,5S)-3-ethyl-8-methoxy-5-phenyl-3-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzothiazepine
SMILESCC[C@]1(CCCC(F)(F)F)CSc2cc(OC)ccc2[C@H](c2ccccc2)N1
InChIInChI=1S/C22H26F3NOS/c1-3-21(12-7-13-22(23,24)25)15-28-19-14-17(27-2)10-11-18(19)20(26-21)16-8-5-4-6-9-16/h4-6,8-11,14,20,26H,3,7,12-13,15H2,1-2H3/t20-,21-/m0/s1
InChIKeyKCBZJNLUYCCDAN-SFTDATJTSA-N
MW409.52 g/mol
LogP6.36
Rot. Bonds6

About (3S,5S)-3-ethyl-8-methoxy-5-phenyl-3-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzothiazepine

(3S,5S)-3-ethyl-8-methoxy-5-phenyl-3-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzothiazepine (PubChem CID 57132074) has the molecular formula C22H26F3NOS and a molecular weight of 409.52 g/mol. Its IUPAC name is (3S,5S)-3-ethyl-8-methoxy-5-phenyl-3-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzothiazepine.

Molecular Properties

Compound Name(3S,5S)-3-ethyl-8-methoxy-5-phenyl-3-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzothiazepine
PubChem CID57132074
Molecular FormulaC22H26F3NOS
Molecular Weight409.52 g/mol
Exact Mass409.17
IUPAC Name(3S,5S)-3-ethyl-8-methoxy-5-phenyl-3-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzothiazepine
SMILESCC[C@]1(CCCC(F)(F)F)CSc2cc(OC)ccc2[C@H](c2ccccc2)N1
InChIInChI=1S/C22H26F3NOS/c1-3-21(12-7-13-22(23,24)25)15-28-19-14-17(27-2)10-11-18(19)20(26-21)16-8-5-4-6-9-16/h4-6,8-11,14,20,26H,3,7,12-13,15H2,1-2H3/t20-,21-/m0/s1
InChIKeyKCBZJNLUYCCDAN-SFTDATJTSA-N
XLogP6.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.52
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-ethyl-8-methoxy-5-phenyl-3-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzothiazepine?
The IUPAC name of (3S,5S)-3-ethyl-8-methoxy-5-phenyl-3-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzothiazepine (CID 57132074) is (3S,5S)-3-ethyl-8-methoxy-5-phenyl-3-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzothiazepine.
What is the SMILES notation for (3S,5S)-3-ethyl-8-methoxy-5-phenyl-3-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzothiazepine?
The canonical SMILES for (3S,5S)-3-ethyl-8-methoxy-5-phenyl-3-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzothiazepine is CC[C@]1(CCCC(F)(F)F)CSc2cc(OC)ccc2[C@H](c2ccccc2)N1.
What is the InChIKey of (3S,5S)-3-ethyl-8-methoxy-5-phenyl-3-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzothiazepine?
The InChIKey is KCBZJNLUYCCDAN-SFTDATJTSA-N. The full InChI is InChI=1S/C22H26F3NOS/c1-3-21(12-7-13-22(23,24)25)15-28-19-14-17(27-2)10-11-18(19)20(26-21)16-8-5-4-6-9-16/h4-6,8-11,14,20,26H,3,7,12-13,15H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of (3S,5S)-3-ethyl-8-methoxy-5-phenyl-3-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzothiazepine?
(3S,5S)-3-ethyl-8-methoxy-5-phenyl-3-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzothiazepine has a molecular weight of 409.52 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-ethyl-8-methoxy-5-phenyl-3-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzothiazepine is sourced from PubChem (CID 57132074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).