[3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl] trifluoromethanesulfonate

C24H30F3NO5S2 — CID 177169368

IUPAC[3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl] trifluoromethanesulfonate
SMILESCCCCC1(CC)CSc2cc(OS(=O)(=O)C(F)(F)F)c(OC)cc2N(c2ccc(OC)cc2)C1
InChIInChI=1S/C24H30F3NO5S2/c1-5-7-12-23(6-2)15-28(17-8-10-18(31-3)11-9-17)19-13-20(32-4)21(14-22(19)34-16-23)33-35(29,30)24(25,26)27/h8-11,13-14H,5-7,12,15-16H2,1-4H3
InChIKeyRNFMWTWFTUFDJM-UHFFFAOYSA-N
MW533.63 g/mol
LogP6.76
Rot. Bonds9

About [3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl] trifluoromethanesulfonate

[3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl] trifluoromethanesulfonate (PubChem CID 177169368) has the molecular formula C24H30F3NO5S2 and a molecular weight of 533.63 g/mol. Its IUPAC name is [3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl] trifluoromethanesulfonate
PubChem CID177169368
Molecular FormulaC24H30F3NO5S2
Molecular Weight533.63 g/mol
Exact Mass533.15
IUPAC Name[3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl] trifluoromethanesulfonate
SMILESCCCCC1(CC)CSc2cc(OS(=O)(=O)C(F)(F)F)c(OC)cc2N(c2ccc(OC)cc2)C1
InChIInChI=1S/C24H30F3NO5S2/c1-5-7-12-23(6-2)15-28(17-8-10-18(31-3)11-9-17)19-13-20(32-4)21(14-22(19)34-16-23)33-35(29,30)24(25,26)27/h8-11,13-14H,5-7,12,15-16H2,1-4H3
InChIKeyRNFMWTWFTUFDJM-UHFFFAOYSA-N
XLogP6.76
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 56.76
H-Bond Donors ≤ 50
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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Related Compounds

[3,3-dibutyl-5-(4-fluorophenyl)-1,1-dihydroxy-7-methoxy-2,4-dihydro-1λ4,5-benzothiazepin-8-yl] trifluoromethanesulfonate
CID 174201509
methyl 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methoxy-2,4-dihydro-1,5-benzothiazepine-8-carboxylate
CID 170712109
(3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate
CID 174204010
tert-butyl 2-[[3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl]methoxy]acetate
CID 177169376
3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2,4-dihydro-1,5-benzothiazepine
CID 154673939
3-butyl-3-ethyl-8-methoxy-7-methyl-5-phenyl-2,4-dihydro-1,5-benzothiazepine;ethane
CID 153372058
(3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl) trifluoromethanesulfonate
CID 170712095
[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
(Z)-3-[(3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
CID 146271750
methyl 2-[(3,3-dibutyl-7-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)methylsulfanyl]-2-methylpropanoate
CID 170712102
3-[[3-butyl-3-ethyl-7-(methylamino)-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl]oxy]propanoic acid
CID 154674002
3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-methoxypropanoic acid
CID 154674016

Frequently Asked Questions

What is the IUPAC name of [3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl] trifluoromethanesulfonate?
The IUPAC name of [3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl] trifluoromethanesulfonate (CID 177169368) is [3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl] trifluoromethanesulfonate is CCCCC1(CC)CSc2cc(OS(=O)(=O)C(F)(F)F)c(OC)cc2N(c2ccc(OC)cc2)C1.
What is the InChIKey of [3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl] trifluoromethanesulfonate?
The InChIKey is RNFMWTWFTUFDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3NO5S2/c1-5-7-12-23(6-2)15-28(17-8-10-18(31-3)11-9-17)19-13-20(32-4)21(14-22(19)34-16-23)33-35(29,30)24(25,26)27/h8-11,13-14H,5-7,12,15-16H2,1-4H3.
What are the key properties of [3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl] trifluoromethanesulfonate?
[3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl] trifluoromethanesulfonate has a molecular weight of 533.63 g/mol, XLogP of 6.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 177169368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).