dimethyl 1-[3-(1,3-dithiolan-2-yl)phenyl]azepine-2,3-dicarboxylate

C19H19NO4S2 — CID 168646446

IUPACdimethyl 1-[3-(1,3-dithiolan-2-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(C3SCCS3)c2)C=CC=C1
InChIInChI=1S/C19H19NO4S2/c1-23-17(21)15-8-3-4-9-20(16(15)18(22)24-2)14-7-5-6-13(12-14)19-25-10-11-26-19/h3-9,12,19H,10-11H2,1-2H3
InChIKeyBXOJBBVOHYLGIS-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.66
Rot. Bonds4

About dimethyl 1-[3-(1,3-dithiolan-2-yl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[3-(1,3-dithiolan-2-yl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168646446) has the molecular formula C19H19NO4S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is dimethyl 1-[3-(1,3-dithiolan-2-yl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[3-(1,3-dithiolan-2-yl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168646446
Molecular FormulaC19H19NO4S2
Molecular Weight389.50 g/mol
Exact Mass389.08
IUPAC Namedimethyl 1-[3-(1,3-dithiolan-2-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(C3SCCS3)c2)C=CC=C1
InChIInChI=1S/C19H19NO4S2/c1-23-17(21)15-8-3-4-9-20(16(15)18(22)24-2)14-7-5-6-13(12-14)19-25-10-11-26-19/h3-9,12,19H,10-11H2,1-2H3
InChIKeyBXOJBBVOHYLGIS-UHFFFAOYSA-N
XLogP3.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl 1-[3-(1,3-dithiolan-2-yl)phenyl]azepine-2,3-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

dimethyl 1-[3-(cyclopropylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168646840
dimethyl 1-[3-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168600978
dimethyl 1-[3-(2-chloroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646563
dimethyl 1-(3-piperazin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168648293
dimethyl 1-[3-(methoxymethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648284
dimethyl 1-[3-(azepane-1-carbonyl)phenyl]azepine-2,3-dicarboxylate
CID 168646968
dimethyl 1-[3-(2-oxoimidazolidin-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168648685
dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
CID 168650169
dimethyl 1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647957
dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647338
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
dimethyl 1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168647270

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[3-(1,3-dithiolan-2-yl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[3-(1,3-dithiolan-2-yl)phenyl]azepine-2,3-dicarboxylate (CID 168646446) is dimethyl 1-[3-(1,3-dithiolan-2-yl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[3-(1,3-dithiolan-2-yl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[3-(1,3-dithiolan-2-yl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(C3SCCS3)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[3-(1,3-dithiolan-2-yl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is BXOJBBVOHYLGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S2/c1-23-17(21)15-8-3-4-9-20(16(15)18(22)24-2)14-7-5-6-13(12-14)19-25-10-11-26-19/h3-9,12,19H,10-11H2,1-2H3.
What are the key properties of dimethyl 1-[3-(1,3-dithiolan-2-yl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[3-(1,3-dithiolan-2-yl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 389.50 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[3-(1,3-dithiolan-2-yl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).