S-[4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-3-yl] ethanethioate

C20H18F3NO3S — CID 14277611

IUPACS-[4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-3-yl] ethanethioate
SMILESCOc1ccc(C2Cc3cc(C(F)(F)F)ccc3NC(=O)C2SC(C)=O)cc1
InChIInChI=1S/C20H18F3NO3S/c1-11(25)28-18-16(12-3-6-15(27-2)7-4-12)10-13-9-14(20(21,22)23)5-8-17(13)24-19(18)26/h3-9,16,18H,10H2,1-2H3,(H,24,26)
InChIKeyYDQNPCFLTHDHRB-UHFFFAOYSA-N
MW409.43 g/mol
LogP4.64
Rot. Bonds3

About S-[4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-3-yl] ethanethioate

S-[4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-3-yl] ethanethioate (PubChem CID 14277611) has the molecular formula C20H18F3NO3S and a molecular weight of 409.43 g/mol. Its IUPAC name is S-[4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-3-yl] ethanethioate
PubChem CID14277611
Molecular FormulaC20H18F3NO3S
Molecular Weight409.43 g/mol
Exact Mass409.10
IUPAC NameS-[4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-3-yl] ethanethioate
SMILESCOc1ccc(C2Cc3cc(C(F)(F)F)ccc3NC(=O)C2SC(C)=O)cc1
InChIInChI=1S/C20H18F3NO3S/c1-11(25)28-18-16(12-3-6-15(27-2)7-4-12)10-13-9-14(20(21,22)23)5-8-17(13)24-19(18)26/h3-9,16,18H,10H2,1-2H3,(H,24,26)
InChIKeyYDQNPCFLTHDHRB-UHFFFAOYSA-N
XLogP4.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-3-yl] ethanethioate?
The IUPAC name of S-[4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-3-yl] ethanethioate (CID 14277611) is S-[4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-3-yl] ethanethioate.
What is the SMILES notation for S-[4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-3-yl] ethanethioate?
The canonical SMILES for S-[4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-3-yl] ethanethioate is COc1ccc(C2Cc3cc(C(F)(F)F)ccc3NC(=O)C2SC(C)=O)cc1.
What is the InChIKey of S-[4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-3-yl] ethanethioate?
The InChIKey is YDQNPCFLTHDHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3S/c1-11(25)28-18-16(12-3-6-15(27-2)7-4-12)10-13-9-14(20(21,22)23)5-8-17(13)24-19(18)26/h3-9,16,18H,10H2,1-2H3,(H,24,26).
What are the key properties of S-[4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-3-yl] ethanethioate?
S-[4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-3-yl] ethanethioate has a molecular weight of 409.43 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-3-yl] ethanethioate is sourced from PubChem (CID 14277611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).