[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-phenylmethanone

C18H16F3NOS — CID 55731771

IUPAC[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-phenylmethanone
SMILESCC1CCN(C(=O)c2ccccc2)c2cc(C(F)(F)F)ccc2S1
InChIInChI=1S/C18H16F3NOS/c1-12-9-10-22(17(23)13-5-3-2-4-6-13)15-11-14(18(19,20)21)7-8-16(15)24-12/h2-8,11-12H,9-10H2,1H3
InChIKeyHACLJTFQJALGQM-UHFFFAOYSA-N
MW351.39 g/mol
LogP5.24
Rot. Bonds1

About [2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-phenylmethanone

[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-phenylmethanone (PubChem CID 55731771) has the molecular formula C18H16F3NOS and a molecular weight of 351.39 g/mol. Its IUPAC name is [2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-phenylmethanone
PubChem CID55731771
Molecular FormulaC18H16F3NOS
Molecular Weight351.39 g/mol
Exact Mass351.09
IUPAC Name[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-phenylmethanone
SMILESCC1CCN(C(=O)c2ccccc2)c2cc(C(F)(F)F)ccc2S1
InChIInChI=1S/C18H16F3NOS/c1-12-9-10-22(17(23)13-5-3-2-4-6-13)15-11-14(18(19,20)21)7-8-16(15)24-12/h2-8,11-12H,9-10H2,1H3
InChIKeyHACLJTFQJALGQM-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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Frequently Asked Questions

What is the IUPAC name of [2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-phenylmethanone?
The IUPAC name of [2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-phenylmethanone (CID 55731771) is [2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-phenylmethanone.
What is the SMILES notation for [2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-phenylmethanone?
The canonical SMILES for [2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-phenylmethanone is CC1CCN(C(=O)c2ccccc2)c2cc(C(F)(F)F)ccc2S1.
What is the InChIKey of [2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-phenylmethanone?
The InChIKey is HACLJTFQJALGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NOS/c1-12-9-10-22(17(23)13-5-3-2-4-6-13)15-11-14(18(19,20)21)7-8-16(15)24-12/h2-8,11-12H,9-10H2,1H3.
What are the key properties of [2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-phenylmethanone?
[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-phenylmethanone 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-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-phenylmethanone is sourced from PubChem (CID 55731771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).