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

C23H18F3NO5S — CID 135414803

IUPAC4-hydroxy-3-[2-(2-hydroxy-5-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
SMILESCOc1ccc(O)c(C2CC(c3c(O)cc(C)oc3=O)=Nc3cc(C(F)(F)F)ccc3S2)c1
InChIInChI=1S/C23H18F3NO5S/c1-11-7-18(29)21(22(30)32-11)16-10-20(14-9-13(31-2)4-5-17(14)28)33-19-6-3-12(23(24,25)26)8-15(19)27-16/h3-9,20,28-29H,10H2,1-2H3
InChIKeyBBCIKMQCVZXLTC-UHFFFAOYSA-N
MW477.46 g/mol
LogP5.74
Rot. Bonds3

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

4-hydroxy-3-[2-(2-hydroxy-5-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one (PubChem CID 135414803) has the molecular formula C23H18F3NO5S and a molecular weight of 477.46 g/mol. Its IUPAC name is 4-hydroxy-3-[2-(2-hydroxy-5-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[2-(2-hydroxy-5-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
PubChem CID135414803
Molecular FormulaC23H18F3NO5S
Molecular Weight477.46 g/mol
Exact Mass477.09
IUPAC Name4-hydroxy-3-[2-(2-hydroxy-5-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
SMILESCOc1ccc(O)c(C2CC(c3c(O)cc(C)oc3=O)=Nc3cc(C(F)(F)F)ccc3S2)c1
InChIInChI=1S/C23H18F3NO5S/c1-11-7-18(29)21(22(30)32-11)16-10-20(14-9-13(31-2)4-5-17(14)28)33-19-6-3-12(23(24,25)26)8-15(19)27-16/h3-9,20,28-29H,10H2,1-2H3
InChIKeyBBCIKMQCVZXLTC-UHFFFAOYSA-N
XLogP5.74
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.46
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-hydroxy-3-[2-(2-hydroxy-5-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[2-(2-hydroxy-5-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-[2-(2-hydroxy-5-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one (CID 135414803) is 4-hydroxy-3-[2-(2-hydroxy-5-methoxyphenyl)-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-5-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-[2-(2-hydroxy-5-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one is COc1ccc(O)c(C2CC(c3c(O)cc(C)oc3=O)=Nc3cc(C(F)(F)F)ccc3S2)c1.
What is the InChIKey of 4-hydroxy-3-[2-(2-hydroxy-5-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one?
The InChIKey is BBCIKMQCVZXLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO5S/c1-11-7-18(29)21(22(30)32-11)16-10-20(14-9-13(31-2)4-5-17(14)28)33-19-6-3-12(23(24,25)26)8-15(19)27-16/h3-9,20,28-29H,10H2,1-2H3.
What are the key properties of 4-hydroxy-3-[2-(2-hydroxy-5-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one?
4-hydroxy-3-[2-(2-hydroxy-5-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one has a molecular weight of 477.46 g/mol, XLogP of 5.74, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[2-(2-hydroxy-5-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one is sourced from PubChem (CID 135414803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).