ethyl 2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylate

C13H12N2O3S — CID 12953045

IUPACethyl 2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylate
SMILESCCOC(=O)c1ccc2nc3c(c(=O)n2c1)SCC3
InChIInChI=1S/C13H12N2O3S/c1-2-18-13(17)8-3-4-10-14-9-5-6-19-11(9)12(16)15(10)7-8/h3-4,7H,2,5-6H2,1H3
InChIKeyOLMHSMGQCANVTR-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.52
Rot. Bonds2

About ethyl 2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylate

ethyl 2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylate (PubChem CID 12953045) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is ethyl 2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylate
PubChem CID12953045
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Nameethyl 2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylate
SMILESCCOC(=O)c1ccc2nc3c(c(=O)n2c1)SCC3
InChIInChI=1S/C13H12N2O3S/c1-2-18-13(17)8-3-4-10-14-9-5-6-19-11(9)12(16)15(10)7-8/h3-4,7H,2,5-6H2,1H3
InChIKeyOLMHSMGQCANVTR-UHFFFAOYSA-N
XLogP1.52
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylate with MolForge

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Related Compounds

ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 2155301
ethyl 4-oxo-2-phenyl-3-(trifluoromethyl)pyrido[1,2-a]pyrimidine-7-carboxylate
CID 172561000
ethyl 4-[[2-[[4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 20902279
ethyl 4-[[2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 5055528
ethyl 3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 25219507
ethyl (2S)-2-[[3-(3,5-dimethylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
CID 7503129
3-ethyl-2-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 154321070
ethyl 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetate
CID 3243148
ethyl 4-[2-[[3-(3,5-dimethylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 18563064
ethyl 6-(1-ethoxyethenyl)-3-ethylsulfonylimidazo[1,2-a]pyridine-2-carboxylate
CID 165178177
methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxylate
CID 12862360
ethyl 6-hydroxy-2-methylimidazo[1,2-a]pyridine-3-carboxylate
CID 131537872

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylate?
The IUPAC name of ethyl 2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylate (CID 12953045) is ethyl 2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylate.
What is the SMILES notation for ethyl 2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylate?
The canonical SMILES for ethyl 2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylate is CCOC(=O)c1ccc2nc3c(c(=O)n2c1)SCC3.
What is the InChIKey of ethyl 2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylate?
The InChIKey is OLMHSMGQCANVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-2-18-13(17)8-3-4-10-14-9-5-6-19-11(9)12(16)15(10)7-8/h3-4,7H,2,5-6H2,1H3.
What are the key properties of ethyl 2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylate?
ethyl 2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylate has a molecular weight of 276.32 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylate is sourced from PubChem (CID 12953045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).