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

C16H12F3NO2S — CID 142092738

IUPAC6-methyl-3-[7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one
SMILESCc1ccc(C2=Nc3cc(C(F)(F)F)ccc3SCC2)c(=O)o1
InChIInChI=1S/C16H12F3NO2S/c1-9-2-4-11(15(21)22-9)12-6-7-23-14-5-3-10(16(17,18)19)8-13(14)20-12/h2-5,8H,6-7H2,1H3
InChIKeyBDNDKIGAOPBCDZ-UHFFFAOYSA-N
MW339.34 g/mol
LogP4.58
Rot. Bonds1

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

6-methyl-3-[7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one (PubChem CID 142092738) has the molecular formula C16H12F3NO2S and a molecular weight of 339.34 g/mol. Its IUPAC name is 6-methyl-3-[7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one.

Molecular Properties

Compound Name6-methyl-3-[7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one
PubChem CID142092738
Molecular FormulaC16H12F3NO2S
Molecular Weight339.34 g/mol
Exact Mass339.05
IUPAC Name6-methyl-3-[7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one
SMILESCc1ccc(C2=Nc3cc(C(F)(F)F)ccc3SCC2)c(=O)o1
InChIInChI=1S/C16H12F3NO2S/c1-9-2-4-11(15(21)22-9)12-6-7-23-14-5-3-10(16(17,18)19)8-13(14)20-12/h2-5,8H,6-7H2,1H3
InChIKeyBDNDKIGAOPBCDZ-UHFFFAOYSA-N
XLogP4.58
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(2-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methyl-2H-pyran-2-one
CID 135400432
4-Hydroxy-6-methyl-3-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one
CID 136022041
4-Hydroxy-6-methyl-3-(2-methyl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyran-2-one;4-hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one;4-hydroxy-6-methyl-3-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one
CID 161361547
3-(2-(4-fluorophenyl)-2,3-dihydrobenzo[b][1,4]thiazepin-4-yl)-4-hydroxy-6-methyl-2H-pyran-2-one
CID 135416155
4-hydroxy-3-(2-(3-iodophenyl)-7-(trifluoromethyl)-2,3-dihydrobenzo[b][1,4]thiazepin-4-yl)-6-methyl-2H-pyran-2-one
CID 135467313
4-hydroxy-6-methyl-3-[2-(3-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2H-pyran-2-one
CID 135483449
3-(2-(4-fluorophenyl)-7-(trifluoromethyl)-2,3-dihydrobenzo[b][1,4]thiazepin-4-yl)-4-hydroxy-6-methyl-2H-pyran-2-one
CID 135485294
3-[2-(3-Fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
CID 135531762
4-hydroxy-3-(2-(4-isopropylphenyl)-7-(trifluoromethyl)-2,3-dihydrobenzo[b][1,4]thiazepin-4-yl)-6-methyl-2H-pyran-2-one
CID 135539264
3-[(2S)-2-(2-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
CID 135608637
3-[(2S)-2-(3-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
CID 135608638
3-[(2S)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
CID 135617247

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one?
The IUPAC name of 6-methyl-3-[7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one (CID 142092738) is 6-methyl-3-[7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one.
What is the SMILES notation for 6-methyl-3-[7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one?
The canonical SMILES for 6-methyl-3-[7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one is Cc1ccc(C2=Nc3cc(C(F)(F)F)ccc3SCC2)c(=O)o1.
What is the InChIKey of 6-methyl-3-[7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one?
The InChIKey is BDNDKIGAOPBCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO2S/c1-9-2-4-11(15(21)22-9)12-6-7-23-14-5-3-10(16(17,18)19)8-13(14)20-12/h2-5,8H,6-7H2,1H3.
What are the key properties of 6-methyl-3-[7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one?
6-methyl-3-[7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one has a molecular weight of 339.34 g/mol, XLogP of 4.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one is sourced from PubChem (CID 142092738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).