(3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate

C25H34F3NO6S2 — CID 174204010

IUPAC(3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(OC)c(OS(=O)(=O)C(F)(F)F)cc2S(O)(O)C1
InChIInChI=1S/C25H34F3NO6S2/c1-4-6-13-24(14-7-5-2)17-29(19-11-9-8-10-12-19)20-15-21(34-3)22(16-23(20)36(30,31)18-24)35-37(32,33)25(26,27)28/h8-12,15-16,30-31H,4-7,13-14,17-18H2,1-3H3
InChIKeyQUFWCLVWHBGXHA-UHFFFAOYSA-N
MW565.68 g/mol
LogP7.55
Rot. Bonds10

About (3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate

(3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate (PubChem CID 174204010) has the molecular formula C25H34F3NO6S2 and a molecular weight of 565.68 g/mol. Its IUPAC name is (3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate
PubChem CID174204010
Molecular FormulaC25H34F3NO6S2
Molecular Weight565.68 g/mol
Exact Mass565.18
IUPAC Name(3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(OC)c(OS(=O)(=O)C(F)(F)F)cc2S(O)(O)C1
InChIInChI=1S/C25H34F3NO6S2/c1-4-6-13-24(14-7-5-2)17-29(19-11-9-8-10-12-19)20-15-21(34-3)22(16-23(20)36(30,31)18-24)35-37(32,33)25(26,27)28/h8-12,15-16,30-31H,4-7,13-14,17-18H2,1-3H3
InChIKeyQUFWCLVWHBGXHA-UHFFFAOYSA-N
XLogP7.55
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.68
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate?
The IUPAC name of (3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate (CID 174204010) is (3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate?
The canonical SMILES for (3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate is CCCCC1(CCCC)CN(c2ccccc2)c2cc(OC)c(OS(=O)(=O)C(F)(F)F)cc2S(O)(O)C1.
What is the InChIKey of (3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate?
The InChIKey is QUFWCLVWHBGXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F3NO6S2/c1-4-6-13-24(14-7-5-2)17-29(19-11-9-8-10-12-19)20-15-21(34-3)22(16-23(20)36(30,31)18-24)35-37(32,33)25(26,27)28/h8-12,15-16,30-31H,4-7,13-14,17-18H2,1-3H3.
What are the key properties of (3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate?
(3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate has a molecular weight of 565.68 g/mol, XLogP of 7.55, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate is sourced from PubChem (CID 174204010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).