(2S)-1-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol

C22H26F3NO2S — CID 57280276

IUPAC(2S)-1-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol
SMILESCC[C@]1(C[C@H](O)CC(F)(F)F)CSc2cc(OC)ccc2[C@H](c2ccccc2)N1
InChIInChI=1S/C22H26F3NO2S/c1-3-21(12-16(27)13-22(23,24)25)14-29-19-11-17(28-2)9-10-18(19)20(26-21)15-7-5-4-6-8-15/h4-11,16,20,26-27H,3,12-14H2,1-2H3/t16-,20-,21-/m0/s1
InChIKeyHMPCJOZKQYMDDZ-NDXORKPFSA-N
MW425.52 g/mol
LogP5.33
Rot. Bonds6

About (2S)-1-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol

(2S)-1-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol (PubChem CID 57280276) has the molecular formula C22H26F3NO2S and a molecular weight of 425.52 g/mol. Its IUPAC name is (2S)-1-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol
PubChem CID57280276
Molecular FormulaC22H26F3NO2S
Molecular Weight425.52 g/mol
Exact Mass425.16
IUPAC Name(2S)-1-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol
SMILESCC[C@]1(C[C@H](O)CC(F)(F)F)CSc2cc(OC)ccc2[C@H](c2ccccc2)N1
InChIInChI=1S/C22H26F3NO2S/c1-3-21(12-16(27)13-22(23,24)25)14-29-19-11-17(28-2)9-10-18(19)20(26-21)15-7-5-4-6-8-15/h4-11,16,20,26-27H,3,12-14H2,1-2H3/t16-,20-,21-/m0/s1
InChIKeyHMPCJOZKQYMDDZ-NDXORKPFSA-N
XLogP5.33
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.52
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol?
The IUPAC name of (2S)-1-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol (CID 57280276) is (2S)-1-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol.
What is the SMILES notation for (2S)-1-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol?
The canonical SMILES for (2S)-1-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol is CC[C@]1(C[C@H](O)CC(F)(F)F)CSc2cc(OC)ccc2[C@H](c2ccccc2)N1.
What is the InChIKey of (2S)-1-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol?
The InChIKey is HMPCJOZKQYMDDZ-NDXORKPFSA-N. The full InChI is InChI=1S/C22H26F3NO2S/c1-3-21(12-16(27)13-22(23,24)25)14-29-19-11-17(28-2)9-10-18(19)20(26-21)15-7-5-4-6-8-15/h4-11,16,20,26-27H,3,12-14H2,1-2H3/t16-,20-,21-/m0/s1.
What are the key properties of (2S)-1-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol?
(2S)-1-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol has a molecular weight of 425.52 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol is sourced from PubChem (CID 57280276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).