5-O-ethyl 12-O-methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5,12-dicarboxylate

C16H14N2O5S — CID 12862361

IUPAC5-O-ethyl 12-O-methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5,12-dicarboxylate
SMILESCCOC(=O)c1sc2nc3ccc(C(=O)OC)cn3c(=O)c2c1C
InChIInChI=1S/C16H14N2O5S/c1-4-23-16(21)12-8(2)11-13(24-12)17-10-6-5-9(15(20)22-3)7-18(10)14(11)19/h5-7H,4H2,1-3H3
InChIKeyNQSNDQWHMOFKRS-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.18
Rot. Bonds3

About 5-O-ethyl 12-O-methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5,12-dicarboxylate

5-O-ethyl 12-O-methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5,12-dicarboxylate (PubChem CID 12862361) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is 5-O-ethyl 12-O-methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5,12-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 12-O-methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5,12-dicarboxylate
PubChem CID12862361
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Name5-O-ethyl 12-O-methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5,12-dicarboxylate
SMILESCCOC(=O)c1sc2nc3ccc(C(=O)OC)cn3c(=O)c2c1C
InChIInChI=1S/C16H14N2O5S/c1-4-23-16(21)12-8(2)11-13(24-12)17-10-6-5-9(15(20)22-3)7-18(10)14(11)19/h5-7H,4H2,1-3H3
InChIKeyNQSNDQWHMOFKRS-UHFFFAOYSA-N
XLogP2.18
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-O-ethyl 12-O-methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5,12-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 12-O-methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5,12-dicarboxylate?
The IUPAC name of 5-O-ethyl 12-O-methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5,12-dicarboxylate (CID 12862361) is 5-O-ethyl 12-O-methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5,12-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 12-O-methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5,12-dicarboxylate?
The canonical SMILES for 5-O-ethyl 12-O-methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5,12-dicarboxylate is CCOC(=O)c1sc2nc3ccc(C(=O)OC)cn3c(=O)c2c1C.
What is the InChIKey of 5-O-ethyl 12-O-methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5,12-dicarboxylate?
The InChIKey is NQSNDQWHMOFKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5S/c1-4-23-16(21)12-8(2)11-13(24-12)17-10-6-5-9(15(20)22-3)7-18(10)14(11)19/h5-7H,4H2,1-3H3.
What are the key properties of 5-O-ethyl 12-O-methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5,12-dicarboxylate?
5-O-ethyl 12-O-methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5,12-dicarboxylate has a molecular weight of 346.36 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 12-O-methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5,12-dicarboxylate is sourced from PubChem (CID 12862361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).