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

C25H24N2O3S — CID 2027766

IUPAC2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSCC(=O)N2c3ccccc3CCc3ccccc32)cc1
InChIInChI=1S/C25H24N2O3S/c1-30-21-14-12-20(13-15-21)26-24(28)16-31-17-25(29)27-22-8-4-2-6-18(22)10-11-19-7-3-5-9-23(19)27/h2-9,12-15H,10-11,16-17H2,1H3,(H,26,28)
InChIKeyLOPZFOQSDMRHNU-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.83
Rot. Bonds6

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

2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide (PubChem CID 2027766) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
PubChem CID2027766
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Name2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSCC(=O)N2c3ccccc3CCc3ccccc32)cc1
InChIInChI=1S/C25H24N2O3S/c1-30-21-14-12-20(13-15-21)26-24(28)16-31-17-25(29)27-22-8-4-2-6-18(22)10-11-19-7-3-5-9-23(19)27/h2-9,12-15H,10-11,16-17H2,1H3,(H,26,28)
InChIKeyLOPZFOQSDMRHNU-UHFFFAOYSA-N
XLogP4.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-methoxyphenyl)acetamide?
The IUPAC name of 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide (CID 2027766) is 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide is COc1ccc(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-methoxyphenyl)acetamide?
The InChIKey is LOPZFOQSDMRHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-30-21-14-12-20(13-15-21)26-24(28)16-31-17-25(29)27-22-8-4-2-6-18(22)10-11-19-7-3-5-9-23(19)27/h2-9,12-15H,10-11,16-17H2,1H3,(H,26,28).
What are the key properties of 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?
2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide has a molecular weight of 432.55 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-methoxyphenyl)acetamide is sourced from PubChem (CID 2027766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).