dimethyl 2-benzyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate

C19H21NO5S — CID 11188022

IUPACdimethyl 2-benzyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(c2cccs2)ON(Cc2ccccc2)C1
InChIInChI=1S/C19H21NO5S/c1-23-17(21)19(18(22)24-2)11-15(16-9-6-10-26-16)25-20(13-19)12-14-7-4-3-5-8-14/h3-10,15H,11-13H2,1-2H3
InChIKeyBTYYTZRRWDYXTF-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.96
Rot. Bonds5

About dimethyl 2-benzyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate

dimethyl 2-benzyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate (PubChem CID 11188022) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is dimethyl 2-benzyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-benzyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate
PubChem CID11188022
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Namedimethyl 2-benzyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(c2cccs2)ON(Cc2ccccc2)C1
InChIInChI=1S/C19H21NO5S/c1-23-17(21)19(18(22)24-2)11-15(16-9-6-10-26-16)25-20(13-19)12-14-7-4-3-5-8-14/h3-10,15H,11-13H2,1-2H3
InChIKeyBTYYTZRRWDYXTF-UHFFFAOYSA-N
XLogP2.96
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-benzyl-6-thiophen-2-yloxazinane-4,4-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 (2R,5R)-1-benzyl-2-phenyl-5-thiophen-2-ylpyrrolidine-3,3-dicarboxylate
CID 11553860
dimethyl (3S,6R)-3-(furan-2-yl)-2-phenyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate
CID 10455212
dimethyl (2S,5R)-5-phenyl-2-thiophen-2-yloxolane-3,3-dicarboxylate
CID 11537523
methyl (3R,4S)-2-benzyl-3-thiophen-2-yl-1,2-oxazolidine-4-carboxylate
CID 15441051
dimethyl (5R)-2-benzyl-5-[(1S)-1-(phenylmethoxymethoxy)ethyl]-1,2-oxazolidine-4,4-dicarboxylate
CID 10718100
trimethyl (2S,3R,4S)-4-phenacyl-2-thiophen-2-ylcyclopentane-1,1,3-tricarboxylate
CID 132539453
methyl 1-benzyl-2-methylaziridine-2-carboxylate
CID 15098328
(2S,4S,5R)-1-(2,2-dimethylpropanoyl)-4-methoxycarbonyl-4-methyl-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 132530285
dimethyl 10-benzyl-9-oxa-10-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate
CID 135066981
dimethyl (2R,5R)-1-benzyl-2,5-dimethylpyrrolidine-2,5-dicarboxylate
CID 10494793
methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate
CID 135055291
dimethyl 1-methyl-2-thiophen-2-yl-2,4-dihydroquinoline-3,3-dicarboxylate
CID 134944273

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-benzyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate?
The IUPAC name of dimethyl 2-benzyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate (CID 11188022) is dimethyl 2-benzyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-benzyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate?
The canonical SMILES for dimethyl 2-benzyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate is COC(=O)C1(C(=O)OC)CC(c2cccs2)ON(Cc2ccccc2)C1.
What is the InChIKey of dimethyl 2-benzyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate?
The InChIKey is BTYYTZRRWDYXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-23-17(21)19(18(22)24-2)11-15(16-9-6-10-26-16)25-20(13-19)12-14-7-4-3-5-8-14/h3-10,15H,11-13H2,1-2H3.
What are the key properties of dimethyl 2-benzyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate?
dimethyl 2-benzyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate has a molecular weight of 375.45 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-benzyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate is sourced from PubChem (CID 11188022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).