(2S)-1-[(3S,5S)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol

C22H26F3NO4S — CID 22882944

IUPAC(2S)-1-[(3S,5S)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol
SMILESCC[C@]1(C[C@H](O)CC(F)(F)F)CS(=O)(=O)c2cc(OC)ccc2[C@H](c2ccccc2)N1
InChIInChI=1S/C22H26F3NO4S/c1-3-21(12-16(27)13-22(23,24)25)14-31(28,29)19-11-17(30-2)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
InChIKeyNNTGGFOFUUXMOS-NDXORKPFSA-N
MW457.51 g/mol
LogP4.01
Rot. Bonds6

About (2S)-1-[(3S,5S)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol

(2S)-1-[(3S,5S)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol (PubChem CID 22882944) has the molecular formula C22H26F3NO4S and a molecular weight of 457.51 g/mol. Its IUPAC name is (2S)-1-[(3S,5S)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3S,5S)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol
PubChem CID22882944
Molecular FormulaC22H26F3NO4S
Molecular Weight457.51 g/mol
Exact Mass457.15
IUPAC Name(2S)-1-[(3S,5S)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol
SMILESCC[C@]1(C[C@H](O)CC(F)(F)F)CS(=O)(=O)c2cc(OC)ccc2[C@H](c2ccccc2)N1
InChIInChI=1S/C22H26F3NO4S/c1-3-21(12-16(27)13-22(23,24)25)14-31(28,29)19-11-17(30-2)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
InChIKeyNNTGGFOFUUXMOS-NDXORKPFSA-N
XLogP4.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(3S,5S)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-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-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol?
The IUPAC name of (2S)-1-[(3S,5S)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol (CID 22882944) is (2S)-1-[(3S,5S)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol.
What is the SMILES notation for (2S)-1-[(3S,5S)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol?
The canonical SMILES for (2S)-1-[(3S,5S)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol is CC[C@]1(C[C@H](O)CC(F)(F)F)CS(=O)(=O)c2cc(OC)ccc2[C@H](c2ccccc2)N1.
What is the InChIKey of (2S)-1-[(3S,5S)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol?
The InChIKey is NNTGGFOFUUXMOS-NDXORKPFSA-N. The full InChI is InChI=1S/C22H26F3NO4S/c1-3-21(12-16(27)13-22(23,24)25)14-31(28,29)19-11-17(30-2)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-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol?
(2S)-1-[(3S,5S)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol has a molecular weight of 457.51 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S,5S)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol is sourced from PubChem (CID 22882944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).