ethyl 2-(13-methyl-2-oxo-4-thia-13-azatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,8,11-pentaen-12-yl)acetate

C16H15NO3S — CID 20501347

IUPACethyl 2-(13-methyl-2-oxo-4-thia-13-azatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,8,11-pentaen-12-yl)acetate
SMILESCCOC(=O)Cc1cc2ccc3ccsc3c(=O)c2n1C
InChIInChI=1S/C16H15NO3S/c1-3-20-13(18)9-12-8-11-5-4-10-6-7-21-16(10)15(19)14(11)17(12)2/h4-8H,3,9H2,1-2H3
InChIKeyPLYXVVVHTNTMRY-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.86
Rot. Bonds3

About ethyl 2-(13-methyl-2-oxo-4-thia-13-azatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,8,11-pentaen-12-yl)acetate

ethyl 2-(13-methyl-2-oxo-4-thia-13-azatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,8,11-pentaen-12-yl)acetate (PubChem CID 20501347) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is ethyl 2-(13-methyl-2-oxo-4-thia-13-azatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,8,11-pentaen-12-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(13-methyl-2-oxo-4-thia-13-azatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,8,11-pentaen-12-yl)acetate
PubChem CID20501347
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Nameethyl 2-(13-methyl-2-oxo-4-thia-13-azatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,8,11-pentaen-12-yl)acetate
SMILESCCOC(=O)Cc1cc2ccc3ccsc3c(=O)c2n1C
InChIInChI=1S/C16H15NO3S/c1-3-20-13(18)9-12-8-11-5-4-10-6-7-21-16(10)15(19)14(11)17(12)2/h4-8H,3,9H2,1-2H3
InChIKeyPLYXVVVHTNTMRY-UHFFFAOYSA-N
XLogP2.86
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(13-methyl-2-oxo-4-thia-13-azatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,8,11-pentaen-12-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(13-methyl-2-oxo-4-thia-13-azatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,8,11-pentaen-12-yl)acetate?
The IUPAC name of ethyl 2-(13-methyl-2-oxo-4-thia-13-azatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,8,11-pentaen-12-yl)acetate (CID 20501347) is ethyl 2-(13-methyl-2-oxo-4-thia-13-azatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,8,11-pentaen-12-yl)acetate.
What is the SMILES notation for ethyl 2-(13-methyl-2-oxo-4-thia-13-azatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,8,11-pentaen-12-yl)acetate?
The canonical SMILES for ethyl 2-(13-methyl-2-oxo-4-thia-13-azatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,8,11-pentaen-12-yl)acetate is CCOC(=O)Cc1cc2ccc3ccsc3c(=O)c2n1C.
What is the InChIKey of ethyl 2-(13-methyl-2-oxo-4-thia-13-azatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,8,11-pentaen-12-yl)acetate?
The InChIKey is PLYXVVVHTNTMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-3-20-13(18)9-12-8-11-5-4-10-6-7-21-16(10)15(19)14(11)17(12)2/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 2-(13-methyl-2-oxo-4-thia-13-azatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,8,11-pentaen-12-yl)acetate?
ethyl 2-(13-methyl-2-oxo-4-thia-13-azatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,8,11-pentaen-12-yl)acetate has a molecular weight of 301.37 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(13-methyl-2-oxo-4-thia-13-azatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,8,11-pentaen-12-yl)acetate is sourced from PubChem (CID 20501347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).