oxolan-2-ylmethyl 6,11,11-trioxo-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxylate

C27H22F3NO6S — CID 50759712

IUPACoxolan-2-ylmethyl 6,11,11-trioxo-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxylate
SMILESO=C(OCC1CCCO1)c1ccc2c(c1)N(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C27H22F3NO6S/c28-27(29,30)19-6-3-5-17(13-19)15-31-22-14-18(26(33)37-16-20-7-4-12-36-20)10-11-24(22)38(34,35)23-9-2-1-8-21(23)25(31)32/h1-3,5-6,8-11,13-14,20H,4,7,12,15-16H2
InChIKeyVPZOWFPXNHSYGO-UHFFFAOYSA-N
MW545.54 g/mol
LogP5.03
Rot. Bonds5

About oxolan-2-ylmethyl 6,11,11-trioxo-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxylate

oxolan-2-ylmethyl 6,11,11-trioxo-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxylate (PubChem CID 50759712) has the molecular formula C27H22F3NO6S and a molecular weight of 545.54 g/mol. Its IUPAC name is oxolan-2-ylmethyl 6,11,11-trioxo-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 6,11,11-trioxo-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxylate
PubChem CID50759712
Molecular FormulaC27H22F3NO6S
Molecular Weight545.54 g/mol
Exact Mass545.11
IUPAC Nameoxolan-2-ylmethyl 6,11,11-trioxo-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxylate
SMILESO=C(OCC1CCCO1)c1ccc2c(c1)N(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C27H22F3NO6S/c28-27(29,30)19-6-3-5-17(13-19)15-31-22-14-18(26(33)37-16-20-7-4-12-36-20)10-11-24(22)38(34,35)23-9-2-1-8-21(23)25(31)32/h1-3,5-6,8-11,13-14,20H,4,7,12,15-16H2
InChIKeyVPZOWFPXNHSYGO-UHFFFAOYSA-N
XLogP5.03
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.54
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 6,11,11-trioxo-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxylate?
The IUPAC name of oxolan-2-ylmethyl 6,11,11-trioxo-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxylate (CID 50759712) is oxolan-2-ylmethyl 6,11,11-trioxo-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 6,11,11-trioxo-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 6,11,11-trioxo-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxylate is O=C(OCC1CCCO1)c1ccc2c(c1)N(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccccc1S2(=O)=O.
What is the InChIKey of oxolan-2-ylmethyl 6,11,11-trioxo-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxylate?
The InChIKey is VPZOWFPXNHSYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3NO6S/c28-27(29,30)19-6-3-5-17(13-19)15-31-22-14-18(26(33)37-16-20-7-4-12-36-20)10-11-24(22)38(34,35)23-9-2-1-8-21(23)25(31)32/h1-3,5-6,8-11,13-14,20H,4,7,12,15-16H2.
What are the key properties of oxolan-2-ylmethyl 6,11,11-trioxo-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxylate?
oxolan-2-ylmethyl 6,11,11-trioxo-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxylate has a molecular weight of 545.54 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 6,11,11-trioxo-5-[[3-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxylate is sourced from PubChem (CID 50759712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).