tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-oxo-12-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate

C20H31N5O5S — CID 71612975

IUPACtert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-oxo-12-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate
SMILESCC(C)(C)OC(=O)CN1Cc2c3n(c(=S)[nH]c2=O)CN(CC(=O)OC(C)(C)C)CN3C1
InChIInChI=1S/C20H31N5O5S/c1-19(2,3)29-14(26)8-22-7-13-16(28)21-18(31)25-12-23(11-24(10-22)17(13)25)9-15(27)30-20(4,5)6/h7-12H2,1-6H3,(H,21,28,31)
InChIKeyYXIQYPBEUWUZMO-UHFFFAOYSA-N
MW453.57 g/mol
LogP1.40
Rot. Bonds4

About tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-oxo-12-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate

tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-oxo-12-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate (PubChem CID 71612975) has the molecular formula C20H31N5O5S and a molecular weight of 453.57 g/mol. Its IUPAC name is tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-oxo-12-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-oxo-12-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate
PubChem CID71612975
Molecular FormulaC20H31N5O5S
Molecular Weight453.57 g/mol
Exact Mass453.20
IUPAC Nametert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-oxo-12-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate
SMILESCC(C)(C)OC(=O)CN1Cc2c3n(c(=S)[nH]c2=O)CN(CC(=O)OC(C)(C)C)CN3C1
InChIInChI=1S/C20H31N5O5S/c1-19(2,3)29-14(26)8-22-7-13-16(28)21-18(31)25-12-23(11-24(10-22)17(13)25)9-15(27)30-20(4,5)6/h7-12H2,1-6H3,(H,21,28,31)
InChIKeyYXIQYPBEUWUZMO-UHFFFAOYSA-N
XLogP1.40
TPSA100.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-oxo-12-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-oxo-12-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate?
The IUPAC name of tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-oxo-12-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate (CID 71612975) is tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-oxo-12-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-oxo-12-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-oxo-12-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate is CC(C)(C)OC(=O)CN1Cc2c3n(c(=S)[nH]c2=O)CN(CC(=O)OC(C)(C)C)CN3C1.
What is the InChIKey of tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-oxo-12-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate?
The InChIKey is YXIQYPBEUWUZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O5S/c1-19(2,3)29-14(26)8-22-7-13-16(28)21-18(31)25-12-23(11-24(10-22)17(13)25)9-15(27)30-20(4,5)6/h7-12H2,1-6H3,(H,21,28,31).
What are the key properties of tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-oxo-12-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate?
tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-oxo-12-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate has a molecular weight of 453.57 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-oxo-12-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate is sourced from PubChem (CID 71612975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).