[2-(dimethylamino)-3-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-8-yl] trifluoromethanesulfonate

C20H23F3N2O5S2 — CID 87410735

IUPAC[2-(dimethylamino)-3-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-8-yl] trifluoromethanesulfonate
SMILESCCC1NC(c2ccccc2)c2ccc(OS(=O)(=O)C(F)(F)F)cc2S(=O)(=O)C1N(C)C
InChIInChI=1S/C20H23F3N2O5S2/c1-4-16-19(25(2)3)31(26,27)17-12-14(30-32(28,29)20(21,22)23)10-11-15(17)18(24-16)13-8-6-5-7-9-13/h5-12,16,18-19,24H,4H2,1-3H3
InChIKeyAENBUHSOHOHSHN-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.05
Rot. Bonds5

About [2-(dimethylamino)-3-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-8-yl] trifluoromethanesulfonate

[2-(dimethylamino)-3-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-8-yl] trifluoromethanesulfonate (PubChem CID 87410735) has the molecular formula C20H23F3N2O5S2 and a molecular weight of 492.54 g/mol. Its IUPAC name is [2-(dimethylamino)-3-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(dimethylamino)-3-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-8-yl] trifluoromethanesulfonate
PubChem CID87410735
Molecular FormulaC20H23F3N2O5S2
Molecular Weight492.54 g/mol
Exact Mass492.10
IUPAC Name[2-(dimethylamino)-3-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-8-yl] trifluoromethanesulfonate
SMILESCCC1NC(c2ccccc2)c2ccc(OS(=O)(=O)C(F)(F)F)cc2S(=O)(=O)C1N(C)C
InChIInChI=1S/C20H23F3N2O5S2/c1-4-16-19(25(2)3)31(26,27)17-12-14(30-32(28,29)20(21,22)23)10-11-15(17)18(24-16)13-8-6-5-7-9-13/h5-12,16,18-19,24H,4H2,1-3H3
InChIKeyAENBUHSOHOHSHN-UHFFFAOYSA-N
XLogP3.05
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.05
H-Bond Donors ≤ 51
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 [2-(dimethylamino)-3-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-8-yl] trifluoromethanesulfonate?
The IUPAC name of [2-(dimethylamino)-3-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-8-yl] trifluoromethanesulfonate (CID 87410735) is [2-(dimethylamino)-3-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(dimethylamino)-3-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-(dimethylamino)-3-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-8-yl] trifluoromethanesulfonate is CCC1NC(c2ccccc2)c2ccc(OS(=O)(=O)C(F)(F)F)cc2S(=O)(=O)C1N(C)C.
What is the InChIKey of [2-(dimethylamino)-3-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-8-yl] trifluoromethanesulfonate?
The InChIKey is AENBUHSOHOHSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O5S2/c1-4-16-19(25(2)3)31(26,27)17-12-14(30-32(28,29)20(21,22)23)10-11-15(17)18(24-16)13-8-6-5-7-9-13/h5-12,16,18-19,24H,4H2,1-3H3.
What are the key properties of [2-(dimethylamino)-3-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-8-yl] trifluoromethanesulfonate?
[2-(dimethylamino)-3-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-8-yl] trifluoromethanesulfonate has a molecular weight of 492.54 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-3-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87410735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).