2-(3-ethylsulfanyl-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine

C21H28N2S — CID 3041832

IUPAC2-(3-ethylsulfanyl-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine
SMILESCCSc1ccc2c(c1)C(CCN(C)C)Cc1ccccc1N2C
InChIInChI=1S/C21H28N2S/c1-5-24-18-10-11-21-19(15-18)16(12-13-22(2)3)14-17-8-6-7-9-20(17)23(21)4/h6-11,15-16H,5,12-14H2,1-4H3
InChIKeyTXHDGHFTJLBAOT-UHFFFAOYSA-N
MW340.54 g/mol
LogP5.16
Rot. Bonds5

About 2-(3-ethylsulfanyl-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine

2-(3-ethylsulfanyl-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine (PubChem CID 3041832) has the molecular formula C21H28N2S and a molecular weight of 340.54 g/mol. Its IUPAC name is 2-(3-ethylsulfanyl-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(3-ethylsulfanyl-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine
PubChem CID3041832
Molecular FormulaC21H28N2S
Molecular Weight340.54 g/mol
Exact Mass340.20
IUPAC Name2-(3-ethylsulfanyl-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine
SMILESCCSc1ccc2c(c1)C(CCN(C)C)Cc1ccccc1N2C
InChIInChI=1S/C21H28N2S/c1-5-24-18-10-11-21-19(15-18)16(12-13-22(2)3)14-17-8-6-7-9-20(17)23(21)4/h6-11,15-16H,5,12-14H2,1-4H3
InChIKeyTXHDGHFTJLBAOT-UHFFFAOYSA-N
XLogP5.16
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.54
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanyl-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine?
The IUPAC name of 2-(3-ethylsulfanyl-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine (CID 3041832) is 2-(3-ethylsulfanyl-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine.
What is the SMILES notation for 2-(3-ethylsulfanyl-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine?
The canonical SMILES for 2-(3-ethylsulfanyl-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine is CCSc1ccc2c(c1)C(CCN(C)C)Cc1ccccc1N2C.
What is the InChIKey of 2-(3-ethylsulfanyl-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine?
The InChIKey is TXHDGHFTJLBAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2S/c1-5-24-18-10-11-21-19(15-18)16(12-13-22(2)3)14-17-8-6-7-9-20(17)23(21)4/h6-11,15-16H,5,12-14H2,1-4H3.
What are the key properties of 2-(3-ethylsulfanyl-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine?
2-(3-ethylsulfanyl-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine has a molecular weight of 340.54 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanyl-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine is sourced from PubChem (CID 3041832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).