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

C25H33F4NO6S2 — CID 174201509

IUPAC[3,3-dibutyl-5-(4-fluorophenyl)-1,1-dihydroxy-7-methoxy-2,4-dihydro-1λ4,5-benzothiazepin-8-yl] trifluoromethanesulfonate
SMILESCCCCC1(CCCC)CN(c2ccc(F)cc2)c2cc(OC)c(OS(=O)(=O)C(F)(F)F)cc2S(O)(O)C1
InChIInChI=1S/C25H33F4NO6S2/c1-4-6-12-24(13-7-5-2)16-30(19-10-8-18(26)9-11-19)20-14-21(35-3)22(15-23(20)37(31,32)17-24)36-38(33,34)25(27,28)29/h8-11,14-15,31-32H,4-7,12-13,16-17H2,1-3H3
InChIKeyPMCLTHYKCWJUFZ-UHFFFAOYSA-N
MW583.67 g/mol
LogP7.69
Rot. Bonds10

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

[3,3-dibutyl-5-(4-fluorophenyl)-1,1-dihydroxy-7-methoxy-2,4-dihydro-1λ4,5-benzothiazepin-8-yl] trifluoromethanesulfonate (PubChem CID 174201509) has the molecular formula C25H33F4NO6S2 and a molecular weight of 583.67 g/mol. Its IUPAC name is [3,3-dibutyl-5-(4-fluorophenyl)-1,1-dihydroxy-7-methoxy-2,4-dihydro-1λ4,5-benzothiazepin-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,3-dibutyl-5-(4-fluorophenyl)-1,1-dihydroxy-7-methoxy-2,4-dihydro-1λ4,5-benzothiazepin-8-yl] trifluoromethanesulfonate
PubChem CID174201509
Molecular FormulaC25H33F4NO6S2
Molecular Weight583.67 g/mol
Exact Mass583.17
IUPAC Name[3,3-dibutyl-5-(4-fluorophenyl)-1,1-dihydroxy-7-methoxy-2,4-dihydro-1λ4,5-benzothiazepin-8-yl] trifluoromethanesulfonate
SMILESCCCCC1(CCCC)CN(c2ccc(F)cc2)c2cc(OC)c(OS(=O)(=O)C(F)(F)F)cc2S(O)(O)C1
InChIInChI=1S/C25H33F4NO6S2/c1-4-6-12-24(13-7-5-2)16-30(19-10-8-18(26)9-11-19)20-14-21(35-3)22(15-23(20)37(31,32)17-24)36-38(33,34)25(27,28)29/h8-11,14-15,31-32H,4-7,12-13,16-17H2,1-3H3
InChIKeyPMCLTHYKCWJUFZ-UHFFFAOYSA-N
XLogP7.69
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.67
LogP ≤ 57.69
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'}

Analyze [3,3-dibutyl-5-(4-fluorophenyl)-1,1-dihydroxy-7-methoxy-2,4-dihydro-1λ4,5-benzothiazepin-8-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

(3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate
CID 174204010
[3-butyl-5-(4-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate
CID 170940915
[3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl] trifluoromethanesulfonate
CID 177169368
methyl 3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepine-8-carboxylate
CID 170940785
methyl 2-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate
CID 174202416
(Z)-3-[[5-(4-aminophenyl)-3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
CID 155150228
3,3-dibutyl-7-ethyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 146268767
methyl 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methoxy-2,4-dihydro-1,5-benzothiazepine-8-carboxylate
CID 170712109
(E)-3-[[3,3-dibutyl-5-[4-(3,3-dimethylbutylamino)phenyl]-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
CID 175543725
[3-butyl-3-ethyl-1,1-dihydroxy-2-[(4-methoxyphenyl)methyl]-7-methylsulfonyl-5-phenyl-4H-1λ4,2,5-benzothiadiazepin-8-yl] trifluoromethanesulfonate
CID 174203999
3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoic acid
CID 155025305
(E)-3-[[3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-[4-(propan-2-ylcarbamoyl)phenyl]-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
CID 155150160

Frequently Asked Questions

What is the IUPAC name of [3,3-dibutyl-5-(4-fluorophenyl)-1,1-dihydroxy-7-methoxy-2,4-dihydro-1λ4,5-benzothiazepin-8-yl] trifluoromethanesulfonate?
The IUPAC name of [3,3-dibutyl-5-(4-fluorophenyl)-1,1-dihydroxy-7-methoxy-2,4-dihydro-1λ4,5-benzothiazepin-8-yl] trifluoromethanesulfonate (CID 174201509) is [3,3-dibutyl-5-(4-fluorophenyl)-1,1-dihydroxy-7-methoxy-2,4-dihydro-1λ4,5-benzothiazepin-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3,3-dibutyl-5-(4-fluorophenyl)-1,1-dihydroxy-7-methoxy-2,4-dihydro-1λ4,5-benzothiazepin-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [3,3-dibutyl-5-(4-fluorophenyl)-1,1-dihydroxy-7-methoxy-2,4-dihydro-1λ4,5-benzothiazepin-8-yl] trifluoromethanesulfonate is CCCCC1(CCCC)CN(c2ccc(F)cc2)c2cc(OC)c(OS(=O)(=O)C(F)(F)F)cc2S(O)(O)C1.
What is the InChIKey of [3,3-dibutyl-5-(4-fluorophenyl)-1,1-dihydroxy-7-methoxy-2,4-dihydro-1λ4,5-benzothiazepin-8-yl] trifluoromethanesulfonate?
The InChIKey is PMCLTHYKCWJUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F4NO6S2/c1-4-6-12-24(13-7-5-2)16-30(19-10-8-18(26)9-11-19)20-14-21(35-3)22(15-23(20)37(31,32)17-24)36-38(33,34)25(27,28)29/h8-11,14-15,31-32H,4-7,12-13,16-17H2,1-3H3.
What are the key properties of [3,3-dibutyl-5-(4-fluorophenyl)-1,1-dihydroxy-7-methoxy-2,4-dihydro-1λ4,5-benzothiazepin-8-yl] trifluoromethanesulfonate?
[3,3-dibutyl-5-(4-fluorophenyl)-1,1-dihydroxy-7-methoxy-2,4-dihydro-1λ4,5-benzothiazepin-8-yl] trifluoromethanesulfonate has a molecular weight of 583.67 g/mol, XLogP of 7.69, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dibutyl-5-(4-fluorophenyl)-1,1-dihydroxy-7-methoxy-2,4-dihydro-1λ4,5-benzothiazepin-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 174201509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).