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

C22H15BrF3NO4S — CID 136718512

IUPAC3-[(2S)-2-(5-bromo-2-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@H](c3cc(Br)ccc3O)C2)c(=O)o1
InChIInChI=1S/C22H15BrF3NO4S/c1-10-6-17(29)20(21(30)31-10)15-9-19(13-8-12(23)3-4-16(13)28)32-18-5-2-11(22(24,25)26)7-14(18)27-15/h2-8,19,28-29H,9H2,1H3/t19-/m0/s1
InChIKeyDNDLCAWBHCZRID-IBGZPJMESA-N
MW526.33 g/mol
LogP6.50
Rot. Bonds2

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

3-[(2S)-2-(5-bromo-2-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 136718512) has the molecular formula C22H15BrF3NO4S and a molecular weight of 526.33 g/mol. Its IUPAC name is 3-[(2S)-2-(5-bromo-2-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(2S)-2-(5-bromo-2-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
PubChem CID136718512
Molecular FormulaC22H15BrF3NO4S
Molecular Weight526.33 g/mol
Exact Mass524.99
IUPAC Name3-[(2S)-2-(5-bromo-2-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@H](c3cc(Br)ccc3O)C2)c(=O)o1
InChIInChI=1S/C22H15BrF3NO4S/c1-10-6-17(29)20(21(30)31-10)15-9-19(13-8-12(23)3-4-16(13)28)32-18-5-2-11(22(24,25)26)7-14(18)27-15/h2-8,19,28-29H,9H2,1H3/t19-/m0/s1
InChIKeyDNDLCAWBHCZRID-IBGZPJMESA-N
XLogP6.50
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.33
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(5-bromo-2-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(2S)-2-(5-bromo-2-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one (CID 136718512) is 3-[(2S)-2-(5-bromo-2-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(2S)-2-(5-bromo-2-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(2S)-2-(5-bromo-2-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@H](c3cc(Br)ccc3O)C2)c(=O)o1.
What is the InChIKey of 3-[(2S)-2-(5-bromo-2-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is DNDLCAWBHCZRID-IBGZPJMESA-N. The full InChI is InChI=1S/C22H15BrF3NO4S/c1-10-6-17(29)20(21(30)31-10)15-9-19(13-8-12(23)3-4-16(13)28)32-18-5-2-11(22(24,25)26)7-14(18)27-15/h2-8,19,28-29H,9H2,1H3/t19-/m0/s1.
What are the key properties of 3-[(2S)-2-(5-bromo-2-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one?
3-[(2S)-2-(5-bromo-2-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 526.33 g/mol, XLogP of 6.50, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(5-bromo-2-hydroxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 136718512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).