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

C22H15F3INO3S — CID 135467313

IUPAC4-hydroxy-3-[2-(3-iodophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3SC(c3cccc(I)c3)C2)c(=O)o1
InChIInChI=1S/C22H15F3INO3S/c1-11-7-17(28)20(21(29)30-11)16-10-19(12-3-2-4-14(26)8-12)31-18-6-5-13(22(23,24)25)9-15(18)27-16/h2-9,19,28H,10H2,1H3
InChIKeyKOMNPSAZKRDYTL-UHFFFAOYSA-N
MW557.33 g/mol
LogP6.64
Rot. Bonds2

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

4-hydroxy-3-[2-(3-iodophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one (PubChem CID 135467313) has the molecular formula C22H15F3INO3S and a molecular weight of 557.33 g/mol. Its IUPAC name is 4-hydroxy-3-[2-(3-iodophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[2-(3-iodophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
PubChem CID135467313
Molecular FormulaC22H15F3INO3S
Molecular Weight557.33 g/mol
Exact Mass556.98
IUPAC Name4-hydroxy-3-[2-(3-iodophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3SC(c3cccc(I)c3)C2)c(=O)o1
InChIInChI=1S/C22H15F3INO3S/c1-11-7-17(28)20(21(29)30-11)16-10-19(12-3-2-4-14(26)8-12)31-18-6-5-13(22(23,24)25)9-15(18)27-16/h2-9,19,28H,10H2,1H3
InChIKeyKOMNPSAZKRDYTL-UHFFFAOYSA-N
XLogP6.64
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.33
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[2-(3-iodophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-[2-(3-iodophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one (CID 135467313) is 4-hydroxy-3-[2-(3-iodophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[2-(3-iodophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-[2-(3-iodophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one is Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3SC(c3cccc(I)c3)C2)c(=O)o1.
What is the InChIKey of 4-hydroxy-3-[2-(3-iodophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one?
The InChIKey is KOMNPSAZKRDYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3INO3S/c1-11-7-17(28)20(21(29)30-11)16-10-19(12-3-2-4-14(26)8-12)31-18-6-5-13(22(23,24)25)9-15(18)27-16/h2-9,19,28H,10H2,1H3.
What are the key properties of 4-hydroxy-3-[2-(3-iodophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one?
4-hydroxy-3-[2-(3-iodophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one has a molecular weight of 557.33 g/mol, XLogP of 6.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[2-(3-iodophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one is sourced from PubChem (CID 135467313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).