ethyl (2S,9R)-11-methyl-7-oxo-9-thiophen-2-yl-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate

C17H19N3O3S — CID 86279216

IUPACethyl (2S,9R)-11-methyl-7-oxo-9-thiophen-2-yl-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)N3CCN[C@H]23)[C@H]1c1cccs1
InChIInChI=1S/C17H19N3O3S/c1-3-23-17(22)11-9(2)19-14-13(12(11)10-5-4-8-24-10)16(21)20-7-6-18-15(14)20/h4-5,8,12,15,18-19H,3,6-7H2,1-2H3/t12-,15-/m0/s1
InChIKeyZDGGLZLCHXAECR-WFASDCNBSA-N
MW345.42 g/mol
LogP1.30
Rot. Bonds3

About ethyl (2S,9R)-11-methyl-7-oxo-9-thiophen-2-yl-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate

ethyl (2S,9R)-11-methyl-7-oxo-9-thiophen-2-yl-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate (PubChem CID 86279216) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is ethyl (2S,9R)-11-methyl-7-oxo-9-thiophen-2-yl-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate.

Molecular Properties

Compound Nameethyl (2S,9R)-11-methyl-7-oxo-9-thiophen-2-yl-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate
PubChem CID86279216
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Nameethyl (2S,9R)-11-methyl-7-oxo-9-thiophen-2-yl-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)N3CCN[C@H]23)[C@H]1c1cccs1
InChIInChI=1S/C17H19N3O3S/c1-3-23-17(22)11-9(2)19-14-13(12(11)10-5-4-8-24-10)16(21)20-7-6-18-15(14)20/h4-5,8,12,15,18-19H,3,6-7H2,1-2H3/t12-,15-/m0/s1
InChIKeyZDGGLZLCHXAECR-WFASDCNBSA-N
XLogP1.30
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (2S,9R)-11-methyl-7-oxo-9-thiophen-2-yl-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate with MolForge

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Related Compounds

ethyl 2-methyl-5-oxo-4-thiophen-2-yl-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 2880680
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CID 1158423
ethyl (5R)-7-methyl-2,4-dioxo-5-thiophen-2-yl-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 1230172
ethyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3146835
diethyl (4S,6R,7S)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51887321
ethyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2977987
ethyl 2-oxo-6-phenyl-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4652033
ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-ethyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 13326649
ethyl 3-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 2807463
ethyl (4R)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29047245
ethyl 7-(3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 23889015
ethyl (4S,7S)-4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073489

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,9R)-11-methyl-7-oxo-9-thiophen-2-yl-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate?
The IUPAC name of ethyl (2S,9R)-11-methyl-7-oxo-9-thiophen-2-yl-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate (CID 86279216) is ethyl (2S,9R)-11-methyl-7-oxo-9-thiophen-2-yl-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate.
What is the SMILES notation for ethyl (2S,9R)-11-methyl-7-oxo-9-thiophen-2-yl-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate?
The canonical SMILES for ethyl (2S,9R)-11-methyl-7-oxo-9-thiophen-2-yl-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)N3CCN[C@H]23)[C@H]1c1cccs1.
What is the InChIKey of ethyl (2S,9R)-11-methyl-7-oxo-9-thiophen-2-yl-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate?
The InChIKey is ZDGGLZLCHXAECR-WFASDCNBSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-3-23-17(22)11-9(2)19-14-13(12(11)10-5-4-8-24-10)16(21)20-7-6-18-15(14)20/h4-5,8,12,15,18-19H,3,6-7H2,1-2H3/t12-,15-/m0/s1.
What are the key properties of ethyl (2S,9R)-11-methyl-7-oxo-9-thiophen-2-yl-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate?
ethyl (2S,9R)-11-methyl-7-oxo-9-thiophen-2-yl-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,9R)-11-methyl-7-oxo-9-thiophen-2-yl-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate is sourced from PubChem (CID 86279216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).