11-[2-(dimethylamino)ethyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile;oxalic acid

C21H22N2O4S — CID 13112509

IUPAC11-[2-(dimethylamino)ethyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile;oxalic acid
SMILESCN(C)CCC1(C#N)c2ccccc2CSc2ccccc21.O=C(O)C(=O)O
InChIInChI=1S/C19H20N2S.C2H2O4/c1-21(2)12-11-19(14-20)16-8-4-3-7-15(16)13-22-18-10-6-5-9-17(18)19;3-1(4)2(5)6/h3-10H,11-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyJBJGHWZXZBQYOA-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.21
Rot. Bonds3

About 11-[2-(dimethylamino)ethyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile;oxalic acid

11-[2-(dimethylamino)ethyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile;oxalic acid (PubChem CID 13112509) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 11-[2-(dimethylamino)ethyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile;oxalic acid.

Molecular Properties

Compound Name11-[2-(dimethylamino)ethyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile;oxalic acid
PubChem CID13112509
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name11-[2-(dimethylamino)ethyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile;oxalic acid
SMILESCN(C)CCC1(C#N)c2ccccc2CSc2ccccc21.O=C(O)C(=O)O
InChIInChI=1S/C19H20N2S.C2H2O4/c1-21(2)12-11-19(14-20)16-8-4-3-7-15(16)13-22-18-10-6-5-9-17(18)19;3-1(4)2(5)6/h3-10H,11-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyJBJGHWZXZBQYOA-UHFFFAOYSA-N
XLogP3.21
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-[2-(dimethylamino)ethyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-[2-(dimethylamino)ethyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile;oxalic acid?
The IUPAC name of 11-[2-(dimethylamino)ethyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile;oxalic acid (CID 13112509) is 11-[2-(dimethylamino)ethyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile;oxalic acid.
What is the SMILES notation for 11-[2-(dimethylamino)ethyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile;oxalic acid?
The canonical SMILES for 11-[2-(dimethylamino)ethyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile;oxalic acid is CN(C)CCC1(C#N)c2ccccc2CSc2ccccc21.O=C(O)C(=O)O.
What is the InChIKey of 11-[2-(dimethylamino)ethyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile;oxalic acid?
The InChIKey is JBJGHWZXZBQYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2S.C2H2O4/c1-21(2)12-11-19(14-20)16-8-4-3-7-15(16)13-22-18-10-6-5-9-17(18)19;3-1(4)2(5)6/h3-10H,11-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 11-[2-(dimethylamino)ethyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile;oxalic acid?
11-[2-(dimethylamino)ethyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile;oxalic acid has a molecular weight of 398.48 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(dimethylamino)ethyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile;oxalic acid is sourced from PubChem (CID 13112509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).