tert-butyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate

C12H15N5O3S — CID 22401707

IUPACtert-butyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate
SMILESCC(C)(C)OC(=O)n1nc2nc3n(c(=O)c2c1N)CCS3
InChIInChI=1S/C12H15N5O3S/c1-12(2,3)20-11(19)17-7(13)6-8(15-17)14-10-16(9(6)18)4-5-21-10/h4-5,13H2,1-3H3
InChIKeyJOKDGADNTQDRNF-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.06
Rot. Bonds

About tert-butyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate

tert-butyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate (PubChem CID 22401707) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is tert-butyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate
PubChem CID22401707
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC Nametert-butyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate
SMILESCC(C)(C)OC(=O)n1nc2nc3n(c(=O)c2c1N)CCS3
InChIInChI=1S/C12H15N5O3S/c1-12(2,3)20-11(19)17-7(13)6-8(15-17)14-10-16(9(6)18)4-5-21-10/h4-5,13H2,1-3H3
InChIKeyJOKDGADNTQDRNF-UHFFFAOYSA-N
XLogP1.06
TPSA105.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate?
The IUPAC name of tert-butyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate (CID 22401707) is tert-butyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate?
The canonical SMILES for tert-butyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate is CC(C)(C)OC(=O)n1nc2nc3n(c(=O)c2c1N)CCS3.
What is the InChIKey of tert-butyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate?
The InChIKey is JOKDGADNTQDRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-12(2,3)20-11(19)17-7(13)6-8(15-17)14-10-16(9(6)18)4-5-21-10/h4-5,13H2,1-3H3.
What are the key properties of tert-butyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate?
tert-butyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate has a molecular weight of 309.35 g/mol, XLogP of 1.06, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate is sourced from PubChem (CID 22401707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).