(2E)-N-benzyl-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)-N-methylethanamine;oxalic acid

C20H23NO4S — CID 24983485

IUPAC(2E)-N-benzyl-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)-N-methylethanamine;oxalic acid
SMILESCN(C/C=C1\CCCc2sccc21)Cc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C18H21NS.C2H2O4/c1-19(14-15-6-3-2-4-7-15)12-10-16-8-5-9-18-17(16)11-13-20-18;3-1(4)2(5)6/h2-4,6-7,10-11,13H,5,8-9,12,14H2,1H3;(H,3,4)(H,5,6)/b16-10+;
InChIKeyUTFRQJDGPJLPJB-QFHYWFJHSA-N
MW373.47 g/mol
LogP3.76
Rot. Bonds4

About (2E)-N-benzyl-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)-N-methylethanamine;oxalic acid

(2E)-N-benzyl-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)-N-methylethanamine;oxalic acid (PubChem CID 24983485) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is (2E)-N-benzyl-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)-N-methylethanamine;oxalic acid.

Molecular Properties

Compound Name(2E)-N-benzyl-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)-N-methylethanamine;oxalic acid
PubChem CID24983485
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name(2E)-N-benzyl-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)-N-methylethanamine;oxalic acid
SMILESCN(C/C=C1\CCCc2sccc21)Cc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C18H21NS.C2H2O4/c1-19(14-15-6-3-2-4-7-15)12-10-16-8-5-9-18-17(16)11-13-20-18;3-1(4)2(5)6/h2-4,6-7,10-11,13H,5,8-9,12,14H2,1H3;(H,3,4)(H,5,6)/b16-10+;
InChIKeyUTFRQJDGPJLPJB-QFHYWFJHSA-N
XLogP3.76
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-benzyl-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)-N-methylethanamine;oxalic acid?
The IUPAC name of (2E)-N-benzyl-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)-N-methylethanamine;oxalic acid (CID 24983485) is (2E)-N-benzyl-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)-N-methylethanamine;oxalic acid.
What is the SMILES notation for (2E)-N-benzyl-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)-N-methylethanamine;oxalic acid?
The canonical SMILES for (2E)-N-benzyl-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)-N-methylethanamine;oxalic acid is CN(C/C=C1\CCCc2sccc21)Cc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of (2E)-N-benzyl-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)-N-methylethanamine;oxalic acid?
The InChIKey is UTFRQJDGPJLPJB-QFHYWFJHSA-N. The full InChI is InChI=1S/C18H21NS.C2H2O4/c1-19(14-15-6-3-2-4-7-15)12-10-16-8-5-9-18-17(16)11-13-20-18;3-1(4)2(5)6/h2-4,6-7,10-11,13H,5,8-9,12,14H2,1H3;(H,3,4)(H,5,6)/b16-10+;.
What are the key properties of (2E)-N-benzyl-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)-N-methylethanamine;oxalic acid?
(2E)-N-benzyl-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)-N-methylethanamine;oxalic acid has a molecular weight of 373.47 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-benzyl-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)-N-methylethanamine;oxalic acid is sourced from PubChem (CID 24983485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).