2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide

C25H24N2O2S — CID 1257306

IUPAC2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSCC(=O)N2c3ccccc3CCc3ccccc32)cc1
InChIInChI=1S/C25H24N2O2S/c1-18-10-14-21(15-11-18)26-24(28)16-30-17-25(29)27-22-8-4-2-6-19(22)12-13-20-7-3-5-9-23(20)27/h2-11,14-15H,12-13,16-17H2,1H3,(H,26,28)
InChIKeyRKKLFLVKOIQFNF-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.13
Rot. Bonds5

About 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide

2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 1257306) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID1257306
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC Name2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSCC(=O)N2c3ccccc3CCc3ccccc32)cc1
InChIInChI=1S/C25H24N2O2S/c1-18-10-14-21(15-11-18)26-24(28)16-30-17-25(29)27-22-8-4-2-6-19(22)12-13-20-7-3-5-9-23(20)27/h2-11,14-15H,12-13,16-17H2,1H3,(H,26,28)
InChIKeyRKKLFLVKOIQFNF-UHFFFAOYSA-N
XLogP5.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide (CID 1257306) is 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSCC(=O)N2c3ccccc3CCc3ccccc32)cc1.
What is the InChIKey of 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is RKKLFLVKOIQFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-18-10-14-21(15-11-18)26-24(28)16-30-17-25(29)27-22-8-4-2-6-19(22)12-13-20-7-3-5-9-23(20)27/h2-11,14-15H,12-13,16-17H2,1H3,(H,26,28).
What are the key properties of 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 416.55 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 1257306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).