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

C22H24F5NO4S — CID 22882964

IUPAC1-[(3S,5S)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-3,3,4,4,4-pentafluorobutan-2-ol
SMILESCC[C@]1(CC(O)C(F)(F)C(F)(F)F)CS(=O)(=O)c2cc(OC)ccc2[C@H](c2ccccc2)N1
InChIInChI=1S/C22H24F5NO4S/c1-3-20(12-18(29)21(23,24)22(25,26)27)13-33(30,31)17-11-15(32-2)9-10-16(17)19(28-20)14-7-5-4-6-8-14/h4-11,18-19,28-29H,3,12-13H2,1-2H3/t18?,19-,20-/m0/s1
InChIKeyNBIQABQGJVMCSY-YPJRHXLCSA-N
MW493.49 g/mol
LogP4.26
Rot. Bonds6

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

1-[(3S,5S)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-3,3,4,4,4-pentafluorobutan-2-ol (PubChem CID 22882964) has the molecular formula C22H24F5NO4S and a molecular weight of 493.49 g/mol. Its IUPAC name is 1-[(3S,5S)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-3,3,4,4,4-pentafluorobutan-2-ol.

Molecular Properties

Compound Name1-[(3S,5S)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-3,3,4,4,4-pentafluorobutan-2-ol
PubChem CID22882964
Molecular FormulaC22H24F5NO4S
Molecular Weight493.49 g/mol
Exact Mass493.13
IUPAC Name1-[(3S,5S)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-3,3,4,4,4-pentafluorobutan-2-ol
SMILESCC[C@]1(CC(O)C(F)(F)C(F)(F)F)CS(=O)(=O)c2cc(OC)ccc2[C@H](c2ccccc2)N1
InChIInChI=1S/C22H24F5NO4S/c1-3-20(12-18(29)21(23,24)22(25,26)27)13-33(30,31)17-11-15(32-2)9-10-16(17)19(28-20)14-7-5-4-6-8-14/h4-11,18-19,28-29H,3,12-13H2,1-2H3/t18?,19-,20-/m0/s1
InChIKeyNBIQABQGJVMCSY-YPJRHXLCSA-N
XLogP4.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-3,3,4,4,4-pentafluorobutan-2-ol?
The IUPAC name of 1-[(3S,5S)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-3,3,4,4,4-pentafluorobutan-2-ol (CID 22882964) is 1-[(3S,5S)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-3,3,4,4,4-pentafluorobutan-2-ol.
What is the SMILES notation for 1-[(3S,5S)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-3,3,4,4,4-pentafluorobutan-2-ol?
The canonical SMILES for 1-[(3S,5S)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-3,3,4,4,4-pentafluorobutan-2-ol is CC[C@]1(CC(O)C(F)(F)C(F)(F)F)CS(=O)(=O)c2cc(OC)ccc2[C@H](c2ccccc2)N1.
What is the InChIKey of 1-[(3S,5S)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-3,3,4,4,4-pentafluorobutan-2-ol?
The InChIKey is NBIQABQGJVMCSY-YPJRHXLCSA-N. The full InChI is InChI=1S/C22H24F5NO4S/c1-3-20(12-18(29)21(23,24)22(25,26)27)13-33(30,31)17-11-15(32-2)9-10-16(17)19(28-20)14-7-5-4-6-8-14/h4-11,18-19,28-29H,3,12-13H2,1-2H3/t18?,19-,20-/m0/s1.
What are the key properties of 1-[(3S,5S)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-3,3,4,4,4-pentafluorobutan-2-ol?
1-[(3S,5S)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-3,3,4,4,4-pentafluorobutan-2-ol has a molecular weight of 493.49 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-3,3,4,4,4-pentafluorobutan-2-ol is sourced from PubChem (CID 22882964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).