4-hydroxy-6-methyl-3-[2-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one

C25H22F3NO3S — CID 135539264

IUPAC4-hydroxy-6-methyl-3-[2-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one
SMILESCc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3SC(c3ccc(C(C)C)cc3)C2)c(=O)o1
InChIInChI=1S/C25H22F3NO3S/c1-13(2)15-4-6-16(7-5-15)22-12-19(23-20(30)10-14(3)32-24(23)31)29-18-11-17(25(26,27)28)8-9-21(18)33-22/h4-11,13,22,30H,12H2,1-3H3
InChIKeyQAIOTYIYWLNGAZ-UHFFFAOYSA-N
MW473.52 g/mol
LogP7.15
Rot. Bonds3

About 4-hydroxy-6-methyl-3-[2-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one

4-hydroxy-6-methyl-3-[2-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one (PubChem CID 135539264) has the molecular formula C25H22F3NO3S and a molecular weight of 473.52 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[2-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[2-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one
PubChem CID135539264
Molecular FormulaC25H22F3NO3S
Molecular Weight473.52 g/mol
Exact Mass473.13
IUPAC Name4-hydroxy-6-methyl-3-[2-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one
SMILESCc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3SC(c3ccc(C(C)C)cc3)C2)c(=O)o1
InChIInChI=1S/C25H22F3NO3S/c1-13(2)15-4-6-16(7-5-15)22-12-19(23-20(30)10-14(3)32-24(23)31)29-18-11-17(25(26,27)28)8-9-21(18)33-22/h4-11,13,22,30H,12H2,1-3H3
InChIKeyQAIOTYIYWLNGAZ-UHFFFAOYSA-N
XLogP7.15
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.52
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-[2-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[2-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one (CID 135539264) is 4-hydroxy-6-methyl-3-[2-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[2-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[2-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one is Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3SC(c3ccc(C(C)C)cc3)C2)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[2-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one?
The InChIKey is QAIOTYIYWLNGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO3S/c1-13(2)15-4-6-16(7-5-15)22-12-19(23-20(30)10-14(3)32-24(23)31)29-18-11-17(25(26,27)28)8-9-21(18)33-22/h4-11,13,22,30H,12H2,1-3H3.
What are the key properties of 4-hydroxy-6-methyl-3-[2-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one?
4-hydroxy-6-methyl-3-[2-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one has a molecular weight of 473.52 g/mol, XLogP of 7.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[2-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one is sourced from PubChem (CID 135539264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).