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

C23H30N2O4S — CID 3041831

IUPAC2-(3-ethylsulfanyl-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;oxalic acid
SMILESCCSc1ccc2c(c1)C(CCN(C)C)Cc1ccccc1N2C.O=C(O)C(=O)O
InChIInChI=1S/C21H28N2S.C2H2O4/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;3-1(4)2(5)6/h6-11,15-16H,5,12-14H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyCIYBNSRUGRMFSX-UHFFFAOYSA-N
MW430.57 g/mol
LogP4.31
Rot. Bonds5

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

2-(3-ethylsulfanyl-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;oxalic acid (PubChem CID 3041831) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 2-(3-ethylsulfanyl-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;oxalic acid.

Molecular Properties

Compound Name2-(3-ethylsulfanyl-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;oxalic acid
PubChem CID3041831
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name2-(3-ethylsulfanyl-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;oxalic acid
SMILESCCSc1ccc2c(c1)C(CCN(C)C)Cc1ccccc1N2C.O=C(O)C(=O)O
InChIInChI=1S/C21H28N2S.C2H2O4/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;3-1(4)2(5)6/h6-11,15-16H,5,12-14H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyCIYBNSRUGRMFSX-UHFFFAOYSA-N
XLogP4.31
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-ethylsulfanyl-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;oxalic acid with MolForge

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Related Compounds

5H-Dibenz(b,f)azepine-10-ethanamine, 10,11-dihydro-8-(ethylsulfonyl)-N,N,5-trimethyl-
CID 3041833
5H-Dibenz(b,f)azepine, 8-(ethylthio)-10-(2-(methylamino)ethyl)-5-methyl-, fumarate
CID 6445961
2-(3-ethylsulfanyl-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine
CID 3041832
N-[4-[1-[methyl(2-phenylethyl)amino]butylsulfanyl]phenyl]acetamide;oxalic acid;hydrate
CID 70092034
2-methyl-N-[4-[3-[methyl(2-phenylethyl)amino]propylsulfanyl]phenyl]propanamide;oxalic acid;hydrate
CID 70092065
2-ethylthio-5-methyl-11-ethoxycarbonylmethylene-10,11-dihydro [5H] dibenzo (b,f) azepine
CID 86732855
5H-Dibenz[b,f]azepine, 5-[3-(dimethylamino)-2-methylpropyl]-10,11-dihydro-, oxalate, (-)-
CID 177845042

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;oxalic acid?
The IUPAC name of 2-(3-ethylsulfanyl-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;oxalic acid (CID 3041831) is 2-(3-ethylsulfanyl-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;oxalic acid.
What is the SMILES notation for 2-(3-ethylsulfanyl-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;oxalic acid?
The canonical SMILES for 2-(3-ethylsulfanyl-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;oxalic acid is CCSc1ccc2c(c1)C(CCN(C)C)Cc1ccccc1N2C.O=C(O)C(=O)O.
What is the InChIKey of 2-(3-ethylsulfanyl-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;oxalic acid?
The InChIKey is CIYBNSRUGRMFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2S.C2H2O4/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;3-1(4)2(5)6/h6-11,15-16H,5,12-14H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 2-(3-ethylsulfanyl-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;oxalic acid?
2-(3-ethylsulfanyl-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;oxalic acid has a molecular weight of 430.57 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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;oxalic acid is sourced from PubChem (CID 3041831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).