4-hydroxy-3-[(2R)-2-(2-hydroxy-3-prop-2-enylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one

C25H20F3NO4S — CID 135904243

About 4-hydroxy-3-[(2R)-2-(2-hydroxy-3-prop-2-enylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one

4-hydroxy-3-[(2R)-2-(2-hydroxy-3-prop-2-enylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one (PubChem CID 135904243) has the molecular formula C25H20F3NO4S and a molecular weight of 487.50 g/mol. Its IUPAC name is 4-hydroxy-3-[(2R)-2-(2-hydroxy-3-prop-2-enylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one.

Molecular Properties

• Compound Name: 4-hydroxy-3-[(2R)-2-(2-hydroxy-3-prop-2-enylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
• PubChem CID: 135904243
• Molecular Formula: C25H20F3NO4S
• Molecular Weight: 487.50 g/mol
• Exact Mass: 487.11
• IUPAC Name: 4-hydroxy-3-[(2R)-2-(2-hydroxy-3-prop-2-enylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
• SMILES: C=CCc1cccc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3cc(C(F)(F)F)ccc3S2)c1O
• InChI: InChI=1S/C25H20F3NO4S/c1-3-5-14-6-4-7-16(23(14)31)21-12-18(22-19(30)10-13(2)33-24(22)32)29-17-11-15(25(26,27)28)8-9-20(17)34-21/h3-4,6-11,21,30-31H,1,5,12H2,2H3/t21-/m1/s1
• InChIKey: QGLYMDKUNMJFTL-OAQYLSRUSA-N
• XLogP: 6.46
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.50
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(2R)-2-(2-hydroxy-3-prop-2-enylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one?

The IUPAC name of 4-hydroxy-3-[(2R)-2-(2-hydroxy-3-prop-2-enylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one (CID 135904243) is 4-hydroxy-3-[(2R)-2-(2-hydroxy-3-prop-2-enylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one.

What is the SMILES notation for 4-hydroxy-3-[(2R)-2-(2-hydroxy-3-prop-2-enylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one?

The canonical SMILES for 4-hydroxy-3-[(2R)-2-(2-hydroxy-3-prop-2-enylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one is C=CCc1cccc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3cc(C(F)(F)F)ccc3S2)c1O.

What is the InChIKey of 4-hydroxy-3-[(2R)-2-(2-hydroxy-3-prop-2-enylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one?

The InChIKey is QGLYMDKUNMJFTL-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H20F3NO4S/c1-3-5-14-6-4-7-16(23(14)31)21-12-18(22-19(30)10-13(2)33-24(22)32)29-17-11-15(25(26,27)28)8-9-20(17)34-21/h3-4,6-11,21,30-31H,1,5,12H2,2H3/t21-/m1/s1.

What are the key properties of 4-hydroxy-3-[(2R)-2-(2-hydroxy-3-prop-2-enylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one?

4-hydroxy-3-[(2R)-2-(2-hydroxy-3-prop-2-enylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one has a molecular weight of 487.50 g/mol, XLogP of 6.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-[(2R)-2-(2-hydroxy-3-prop-2-enylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one is sourced from PubChem (CID 135904243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).