7,9-dimethyl-2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine

C18H22F3NS — CID 162414844

IUPAC7,9-dimethyl-2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine
SMILESCCCC1=C(CCC)C(C(F)(F)F)=Nc2cc(C)cc(C)c2S1
InChIInChI=1S/C18H22F3NS/c1-5-7-13-15(8-6-2)23-16-12(4)9-11(3)10-14(16)22-17(13)18(19,20)21/h9-10H,5-8H2,1-4H3
InChIKeyUXFXSBRNSSUQAU-UHFFFAOYSA-N
MW341.44 g/mol
LogP6.90
Rot. Bonds4

About 7,9-dimethyl-2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine

7,9-dimethyl-2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine (PubChem CID 162414844) has the molecular formula C18H22F3NS and a molecular weight of 341.44 g/mol. Its IUPAC name is 7,9-dimethyl-2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine.

Molecular Properties

Compound Name7,9-dimethyl-2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine
PubChem CID162414844
Molecular FormulaC18H22F3NS
Molecular Weight341.44 g/mol
Exact Mass341.14
IUPAC Name7,9-dimethyl-2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine
SMILESCCCC1=C(CCC)C(C(F)(F)F)=Nc2cc(C)cc(C)c2S1
InChIInChI=1S/C18H22F3NS/c1-5-7-13-15(8-6-2)23-16-12(4)9-11(3)10-14(16)22-17(13)18(19,20)21/h9-10H,5-8H2,1-4H3
InChIKeyUXFXSBRNSSUQAU-UHFFFAOYSA-N
XLogP6.90
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.44
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,9-dimethyl-2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine?
The IUPAC name of 7,9-dimethyl-2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine (CID 162414844) is 7,9-dimethyl-2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine.
What is the SMILES notation for 7,9-dimethyl-2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine?
The canonical SMILES for 7,9-dimethyl-2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine is CCCC1=C(CCC)C(C(F)(F)F)=Nc2cc(C)cc(C)c2S1.
What is the InChIKey of 7,9-dimethyl-2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine?
The InChIKey is UXFXSBRNSSUQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NS/c1-5-7-13-15(8-6-2)23-16-12(4)9-11(3)10-14(16)22-17(13)18(19,20)21/h9-10H,5-8H2,1-4H3.
What are the key properties of 7,9-dimethyl-2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine?
7,9-dimethyl-2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine has a molecular weight of 341.44 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dimethyl-2,3-dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine is sourced from PubChem (CID 162414844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).