[(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl] trifluoromethanesulfonate

C21H23F3N2O6S2 — CID 89102010

IUPAC[(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl] trifluoromethanesulfonate
SMILESCOc1ccc([C@@H]2Sc3c(OS(=O)(=O)C(F)(F)F)cccc3N(CCN(C)C)C(=O)[C@@H]2O)cc1
InChIInChI=1S/C21H23F3N2O6S2/c1-25(2)11-12-26-15-5-4-6-16(32-34(29,30)21(22,23)24)19(15)33-18(17(27)20(26)28)13-7-9-14(31-3)10-8-13/h4-10,17-18,27H,11-12H2,1-3H3/t17-,18+/m1/s1
InChIKeyFRCIQXNNXMCPPB-MSOLQXFVSA-N
MW520.55 g/mol
LogP3.03
Rot. Bonds7

About [(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl] trifluoromethanesulfonate

[(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl] trifluoromethanesulfonate (PubChem CID 89102010) has the molecular formula C21H23F3N2O6S2 and a molecular weight of 520.55 g/mol. Its IUPAC name is [(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl] trifluoromethanesulfonate
PubChem CID89102010
Molecular FormulaC21H23F3N2O6S2
Molecular Weight520.55 g/mol
Exact Mass520.09
IUPAC Name[(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl] trifluoromethanesulfonate
SMILESCOc1ccc([C@@H]2Sc3c(OS(=O)(=O)C(F)(F)F)cccc3N(CCN(C)C)C(=O)[C@@H]2O)cc1
InChIInChI=1S/C21H23F3N2O6S2/c1-25(2)11-12-26-15-5-4-6-16(32-34(29,30)21(22,23)24)19(15)33-18(17(27)20(26)28)13-7-9-14(31-3)10-8-13/h4-10,17-18,27H,11-12H2,1-3H3/t17-,18+/m1/s1
InChIKeyFRCIQXNNXMCPPB-MSOLQXFVSA-N
XLogP3.03
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.55
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-9-phenylmethoxy-2,3-dihydro-1,5-benzothiazepin-4-one
CID 76753630
(11S,12S)-14-[2-(dimethylamino)ethyl]-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one;hydrochloride
CID 18606604
5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-phenoxy-2,3-dihydro-1,5-benzothiazepin-4-one
CID 15687452
(2R,3R)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-phenoxy-2,3-dihydro-1,5-benzothiazepin-4-one
CID 15687451
2,2,2-trifluoro-N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylacetamide
CID 139738751
methyl 2-[[(2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl]oxy]acetate
CID 46179577
(3R,4S)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 15137496
1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 23277158
methane;methyl 2-[[(2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl]oxy]acetate
CID 158338278
(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
CID 70510120
acetic acid;5-[2-[di(propan-2-yl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 67938667
(11S,12S)-14-[2-(dimethylamino)ethyl]-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one;[1-(2-phosphonooxynaphthalen-1-yl)naphthalen-2-yl] dihydrogen phosphate
CID 88658591

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl] trifluoromethanesulfonate?
The IUPAC name of [(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl] trifluoromethanesulfonate (CID 89102010) is [(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl] trifluoromethanesulfonate is COc1ccc([C@@H]2Sc3c(OS(=O)(=O)C(F)(F)F)cccc3N(CCN(C)C)C(=O)[C@@H]2O)cc1.
What is the InChIKey of [(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl] trifluoromethanesulfonate?
The InChIKey is FRCIQXNNXMCPPB-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H23F3N2O6S2/c1-25(2)11-12-26-15-5-4-6-16(32-34(29,30)21(22,23)24)19(15)33-18(17(27)20(26)28)13-7-9-14(31-3)10-8-13/h4-10,17-18,27H,11-12H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of [(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl] trifluoromethanesulfonate?
[(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl] trifluoromethanesulfonate has a molecular weight of 520.55 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl] trifluoromethanesulfonate is sourced from PubChem (CID 89102010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).