(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[2-(trifluoromethyl)phenyl]methanone

C18H16F3NOS — CID 46666771

IUPAC(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[2-(trifluoromethyl)phenyl]methanone
SMILESCC1CCN(C(=O)c2ccccc2C(F)(F)F)c2ccccc2S1
InChIInChI=1S/C18H16F3NOS/c1-12-10-11-22(15-8-4-5-9-16(15)24-12)17(23)13-6-2-3-7-14(13)18(19,20)21/h2-9,12H,10-11H2,1H3
InChIKeyBYFBUZJVKZOMOZ-UHFFFAOYSA-N
MW351.39 g/mol
LogP5.24
Rot. Bonds1

About (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[2-(trifluoromethyl)phenyl]methanone

(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 46666771) has the molecular formula C18H16F3NOS and a molecular weight of 351.39 g/mol. Its IUPAC name is (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[2-(trifluoromethyl)phenyl]methanone
PubChem CID46666771
Molecular FormulaC18H16F3NOS
Molecular Weight351.39 g/mol
Exact Mass351.09
IUPAC Name(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[2-(trifluoromethyl)phenyl]methanone
SMILESCC1CCN(C(=O)c2ccccc2C(F)(F)F)c2ccccc2S1
InChIInChI=1S/C18H16F3NOS/c1-12-10-11-22(15-8-4-5-9-16(15)24-12)17(23)13-6-2-3-7-14(13)18(19,20)21/h2-9,12H,10-11H2,1H3
InChIKeyBYFBUZJVKZOMOZ-UHFFFAOYSA-N
XLogP5.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.39
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanylphenyl)methanone
CID 31920394
(5-bromo-2-fluorophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 46653524
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 27693091
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 94820501
[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-phenylmethanone
CID 55731771
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylpyrazol-3-yl)methanone
CID 126799068
(4-chloro-2-pyridinyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 24541508
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-5-nitrophenyl)methanone
CID 60596481
1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 7467527
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 43035223
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 99589826
(3-methoxyphenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 16573661

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[2-(trifluoromethyl)phenyl]methanone (CID 46666771) is (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[2-(trifluoromethyl)phenyl]methanone is CC1CCN(C(=O)c2ccccc2C(F)(F)F)c2ccccc2S1.
What is the InChIKey of (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is BYFBUZJVKZOMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NOS/c1-12-10-11-22(15-8-4-5-9-16(15)24-12)17(23)13-6-2-3-7-14(13)18(19,20)21/h2-9,12H,10-11H2,1H3.
What are the key properties of (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[2-(trifluoromethyl)phenyl]methanone?
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 351.39 g/mol, XLogP of 5.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 46666771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).