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

C25H20F3NO4S — CID 135406197

IUPAC4-hydroxy-3-[2-(2-hydroxy-3-prop-2-enylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
SMILESC=CCc1cccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3cc(C(F)(F)F)ccc3S2)c1O
InChIInChI=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
InChIKeyQGLYMDKUNMJFTL-UHFFFAOYSA-N
MW487.50 g/mol
LogP6.46
Rot. Bonds4

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

4-hydroxy-3-[2-(2-hydroxy-3-prop-2-enylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one (PubChem CID 135406197) has the molecular formula C25H20F3NO4S and a molecular weight of 487.50 g/mol. Its IUPAC name is 4-hydroxy-3-[2-(2-hydroxy-3-prop-2-enylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[2-(2-hydroxy-3-prop-2-enylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
PubChem CID135406197
Molecular FormulaC25H20F3NO4S
Molecular Weight487.50 g/mol
Exact Mass487.11
IUPAC Name4-hydroxy-3-[2-(2-hydroxy-3-prop-2-enylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
SMILESC=CCc1cccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3cc(C(F)(F)F)ccc3S2)c1O
InChIInChI=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
InChIKeyQGLYMDKUNMJFTL-UHFFFAOYSA-N
XLogP6.46
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.50
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[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-[2-(2-hydroxy-3-prop-2-enylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one (CID 135406197) is 4-hydroxy-3-[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-[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-[2-(2-hydroxy-3-prop-2-enylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one is C=CCc1cccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3cc(C(F)(F)F)ccc3S2)c1O.
What is the InChIKey of 4-hydroxy-3-[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-UHFFFAOYSA-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.
What are the key properties of 4-hydroxy-3-[2-(2-hydroxy-3-prop-2-enylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one?
4-hydroxy-3-[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-[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 135406197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).