diethyl 4-amino-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5,11-dicarboxylate

C15H20N2O4S — CID 68909950

IUPACdiethyl 4-amino-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5,11-dicarboxylate
SMILESCCOC(=O)c1c(N)sc2c1CC1CCC2N1C(=O)OCC
InChIInChI=1S/C15H20N2O4S/c1-3-20-14(18)11-9-7-8-5-6-10(12(9)22-13(11)16)17(8)15(19)21-4-2/h8,10H,3-7,16H2,1-2H3
InChIKeyZGBSTOWNNJWERC-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.73
Rot. Bonds3

About diethyl 4-amino-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5,11-dicarboxylate

diethyl 4-amino-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5,11-dicarboxylate (PubChem CID 68909950) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is diethyl 4-amino-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5,11-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-amino-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5,11-dicarboxylate
PubChem CID68909950
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Namediethyl 4-amino-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5,11-dicarboxylate
SMILESCCOC(=O)c1c(N)sc2c1CC1CCC2N1C(=O)OCC
InChIInChI=1S/C15H20N2O4S/c1-3-20-14(18)11-9-7-8-5-6-10(12(9)22-13(11)16)17(8)15(19)21-4-2/h8,10H,3-7,16H2,1-2H3
InChIKeyZGBSTOWNNJWERC-UHFFFAOYSA-N
XLogP2.73
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-5,7-diphenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 154166964
diethyl 2-amino-4,5,7,8-tetrahydrothieno[2,3-d]azepine-3,6-dicarboxylate
CID 13072081
ethyl 3-hydroxyimino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58346840
ethyl 2-amino-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 2888693
ethyl (5S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 167682090
12-O-ethyl 4-O-methyl 5-oxo-6-oxa-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-4,12-dicarboxylate
CID 14040084
7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate
CID 141310617
ethyl 2-amino-6,6-difluoro-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 71530536
ethyl 4-amino-3-thia-1-azoniatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate
CID 3255603
ethyl 2-amino-5,5-dimethyl-7-oxo-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 68775827
diethyl 5-amino-3-(cyclopropanecarbonyloxymethyl)thiophene-2,4-dicarboxylate
CID 7863376
5-O-benzyl 3-O-ethyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate
CID 59379596

Frequently Asked Questions

What is the IUPAC name of diethyl 4-amino-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5,11-dicarboxylate?
The IUPAC name of diethyl 4-amino-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5,11-dicarboxylate (CID 68909950) is diethyl 4-amino-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5,11-dicarboxylate.
What is the SMILES notation for diethyl 4-amino-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5,11-dicarboxylate?
The canonical SMILES for diethyl 4-amino-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5,11-dicarboxylate is CCOC(=O)c1c(N)sc2c1CC1CCC2N1C(=O)OCC.
What is the InChIKey of diethyl 4-amino-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5,11-dicarboxylate?
The InChIKey is ZGBSTOWNNJWERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-3-20-14(18)11-9-7-8-5-6-10(12(9)22-13(11)16)17(8)15(19)21-4-2/h8,10H,3-7,16H2,1-2H3.
What are the key properties of diethyl 4-amino-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5,11-dicarboxylate?
diethyl 4-amino-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5,11-dicarboxylate has a molecular weight of 324.40 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-amino-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5,11-dicarboxylate is sourced from PubChem (CID 68909950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).