ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate

C15H18N2O3S — CID 785253

IUPACethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate
SMILESCCOC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3
InChIInChI=1S/C15H18N2O3S/c1-3-20-15(19)12-9(2)11-13(21-12)16-10-7-5-4-6-8-17(10)14(11)18/h3-8H2,1-2H3
InChIKeyDJUGBFJEOXZGJP-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.67
Rot. Bonds2

About ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate

ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate (PubChem CID 785253) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate
PubChem CID785253
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Nameethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate
SMILESCCOC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3
InChIInChI=1S/C15H18N2O3S/c1-3-20-15(19)12-9(2)11-13(21-12)16-10-7-5-4-6-8-17(10)14(11)18/h3-8H2,1-2H3
InChIKeyDJUGBFJEOXZGJP-UHFFFAOYSA-N
XLogP2.67
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate (CID 785253) is ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate is CCOC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3.
What is the InChIKey of ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?
The InChIKey is DJUGBFJEOXZGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-3-20-15(19)12-9(2)11-13(21-12)16-10-7-5-4-6-8-17(10)14(11)18/h3-8H2,1-2H3.
What are the key properties of ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?
ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate has a molecular weight of 306.39 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate is sourced from PubChem (CID 785253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).