2-benzyl-5-(4-methoxyphenyl)-4-methylsulfanyl-1H-2-benzazepin-3-one

C25H23NO2S — CID 169084166

IUPAC2-benzyl-5-(4-methoxyphenyl)-4-methylsulfanyl-1H-2-benzazepin-3-one
SMILESCOc1ccc(C2=C(SC)C(=O)N(Cc3ccccc3)Cc3ccccc32)cc1
InChIInChI=1S/C25H23NO2S/c1-28-21-14-12-19(13-15-21)23-22-11-7-6-10-20(22)17-26(25(27)24(23)29-2)16-18-8-4-3-5-9-18/h3-15H,16-17H2,1-2H3
InChIKeyYAVITFQHGJJEFO-UHFFFAOYSA-N
MW401.53 g/mol
LogP5.36
Rot. Bonds5

About 2-benzyl-5-(4-methoxyphenyl)-4-methylsulfanyl-1H-2-benzazepin-3-one

2-benzyl-5-(4-methoxyphenyl)-4-methylsulfanyl-1H-2-benzazepin-3-one (PubChem CID 169084166) has the molecular formula C25H23NO2S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-benzyl-5-(4-methoxyphenyl)-4-methylsulfanyl-1H-2-benzazepin-3-one.

Molecular Properties

Compound Name2-benzyl-5-(4-methoxyphenyl)-4-methylsulfanyl-1H-2-benzazepin-3-one
PubChem CID169084166
Molecular FormulaC25H23NO2S
Molecular Weight401.53 g/mol
Exact Mass401.14
IUPAC Name2-benzyl-5-(4-methoxyphenyl)-4-methylsulfanyl-1H-2-benzazepin-3-one
SMILESCOc1ccc(C2=C(SC)C(=O)N(Cc3ccccc3)Cc3ccccc32)cc1
InChIInChI=1S/C25H23NO2S/c1-28-21-14-12-19(13-15-21)23-22-11-7-6-10-20(22)17-26(25(27)24(23)29-2)16-18-8-4-3-5-9-18/h3-15H,16-17H2,1-2H3
InChIKeyYAVITFQHGJJEFO-UHFFFAOYSA-N
XLogP5.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(4-methoxyphenyl)-4-methylsulfanyl-1H-2-benzazepin-3-one?
The IUPAC name of 2-benzyl-5-(4-methoxyphenyl)-4-methylsulfanyl-1H-2-benzazepin-3-one (CID 169084166) is 2-benzyl-5-(4-methoxyphenyl)-4-methylsulfanyl-1H-2-benzazepin-3-one.
What is the SMILES notation for 2-benzyl-5-(4-methoxyphenyl)-4-methylsulfanyl-1H-2-benzazepin-3-one?
The canonical SMILES for 2-benzyl-5-(4-methoxyphenyl)-4-methylsulfanyl-1H-2-benzazepin-3-one is COc1ccc(C2=C(SC)C(=O)N(Cc3ccccc3)Cc3ccccc32)cc1.
What is the InChIKey of 2-benzyl-5-(4-methoxyphenyl)-4-methylsulfanyl-1H-2-benzazepin-3-one?
The InChIKey is YAVITFQHGJJEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO2S/c1-28-21-14-12-19(13-15-21)23-22-11-7-6-10-20(22)17-26(25(27)24(23)29-2)16-18-8-4-3-5-9-18/h3-15H,16-17H2,1-2H3.
What are the key properties of 2-benzyl-5-(4-methoxyphenyl)-4-methylsulfanyl-1H-2-benzazepin-3-one?
2-benzyl-5-(4-methoxyphenyl)-4-methylsulfanyl-1H-2-benzazepin-3-one has a molecular weight of 401.53 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(4-methoxyphenyl)-4-methylsulfanyl-1H-2-benzazepin-3-one is sourced from PubChem (CID 169084166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).