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

C22H26F3NO4S — CID 22882943

IUPAC1-[(3S,5R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-1-ol
SMILESCC[C@]1(C(O)CCC(F)(F)F)CS(=O)(=O)c2cc(OC)ccc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C22H26F3NO4S/c1-3-21(19(27)11-12-22(23,24)25)14-31(28,29)18-13-16(30-2)9-10-17(18)20(26-21)15-7-5-4-6-8-15/h4-10,13,19-20,26-27H,3,11-12,14H2,1-2H3/t19?,20-,21-/m1/s1
InChIKeyLFXGVEHXZIZAEU-RWLBOTFQSA-N
MW457.51 g/mol
LogP4.01
Rot. Bonds6

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

1-[(3S,5R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-1-ol (PubChem CID 22882943) has the molecular formula C22H26F3NO4S and a molecular weight of 457.51 g/mol. Its IUPAC name is 1-[(3S,5R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-1-ol.

Molecular Properties

Compound Name1-[(3S,5R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-1-ol
PubChem CID22882943
Molecular FormulaC22H26F3NO4S
Molecular Weight457.51 g/mol
Exact Mass457.15
IUPAC Name1-[(3S,5R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-1-ol
SMILESCC[C@]1(C(O)CCC(F)(F)F)CS(=O)(=O)c2cc(OC)ccc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C22H26F3NO4S/c1-3-21(19(27)11-12-22(23,24)25)14-31(28,29)18-13-16(30-2)9-10-17(18)20(26-21)15-7-5-4-6-8-15/h4-10,13,19-20,26-27H,3,11-12,14H2,1-2H3/t19?,20-,21-/m1/s1
InChIKeyLFXGVEHXZIZAEU-RWLBOTFQSA-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 1-[(3S,5R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-1-ol?
The IUPAC name of 1-[(3S,5R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-1-ol (CID 22882943) is 1-[(3S,5R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-1-ol.
What is the SMILES notation for 1-[(3S,5R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-1-ol?
The canonical SMILES for 1-[(3S,5R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-1-ol is CC[C@]1(C(O)CCC(F)(F)F)CS(=O)(=O)c2cc(OC)ccc2[C@@H](c2ccccc2)N1.
What is the InChIKey of 1-[(3S,5R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-1-ol?
The InChIKey is LFXGVEHXZIZAEU-RWLBOTFQSA-N. The full InChI is InChI=1S/C22H26F3NO4S/c1-3-21(19(27)11-12-22(23,24)25)14-31(28,29)18-13-16(30-2)9-10-17(18)20(26-21)15-7-5-4-6-8-15/h4-10,13,19-20,26-27H,3,11-12,14H2,1-2H3/t19?,20-,21-/m1/s1.
What are the key properties of 1-[(3S,5R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-1-ol?
1-[(3S,5R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-1-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 1-[(3S,5R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-1-ol is sourced from PubChem (CID 22882943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).