ethyl 6-amino-12-ethyl-12-methyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate

C16H20N2O3S — CID 3421545

IUPACethyl 6-amino-12-ethyl-12-methyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate
SMILESCCOC(=O)c1sc2nc3c(cc2c1N)COC(C)(CC)C3
InChIInChI=1S/C16H20N2O3S/c1-4-16(3)7-11-9(8-21-16)6-10-12(17)13(15(19)20-5-2)22-14(10)18-11/h6H,4-5,7-8,17H2,1-3H3
InChIKeyOQOQNULQSFFCLL-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.30
Rot. Bonds3

About ethyl 6-amino-12-ethyl-12-methyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate

ethyl 6-amino-12-ethyl-12-methyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate (PubChem CID 3421545) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is ethyl 6-amino-12-ethyl-12-methyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-12-ethyl-12-methyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate
PubChem CID3421545
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Nameethyl 6-amino-12-ethyl-12-methyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate
SMILESCCOC(=O)c1sc2nc3c(cc2c1N)COC(C)(CC)C3
InChIInChI=1S/C16H20N2O3S/c1-4-16(3)7-11-9(8-21-16)6-10-12(17)13(15(19)20-5-2)22-14(10)18-11/h6H,4-5,7-8,17H2,1-3H3
InChIKeyOQOQNULQSFFCLL-UHFFFAOYSA-N
XLogP3.30
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-12-ethyl-12-methyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate?
The IUPAC name of ethyl 6-amino-12-ethyl-12-methyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate (CID 3421545) is ethyl 6-amino-12-ethyl-12-methyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate.
What is the SMILES notation for ethyl 6-amino-12-ethyl-12-methyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate?
The canonical SMILES for ethyl 6-amino-12-ethyl-12-methyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate is CCOC(=O)c1sc2nc3c(cc2c1N)COC(C)(CC)C3.
What is the InChIKey of ethyl 6-amino-12-ethyl-12-methyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate?
The InChIKey is OQOQNULQSFFCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-4-16(3)7-11-9(8-21-16)6-10-12(17)13(15(19)20-5-2)22-14(10)18-11/h6H,4-5,7-8,17H2,1-3H3.
What are the key properties of ethyl 6-amino-12-ethyl-12-methyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate?
ethyl 6-amino-12-ethyl-12-methyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate has a molecular weight of 320.41 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-12-ethyl-12-methyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxylate is sourced from PubChem (CID 3421545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).