tert-butyl 2-methylpropanoate;ethane;methane;2-propan-2-yloxy-3-(thiophen-2-ylsulfanylmethyl)quinoxaline

C31H58N2O3S2 — CID 158655798

IUPACtert-butyl 2-methylpropanoate;ethane;methane;2-propan-2-yloxy-3-(thiophen-2-ylsulfanylmethyl)quinoxaline
SMILESC.C.C.C.C.CC.CC(C)C(=O)OC(C)(C)C.CC(C)Oc1nc2ccccc2nc1CSc1cccs1
InChIInChI=1S/C16H16N2OS2.C8H16O2.C2H6.5CH4/c1-11(2)19-16-14(10-21-15-8-5-9-20-15)17-12-6-3-4-7-13(12)18-16;1-6(2)7(9)10-8(3,4)5;1-2;;;;;/h3-9,11H,10H2,1-2H3;6H,1-5H3;1-2H3;5*1H4
InChIKeyICCUGKYZCSBYGT-UHFFFAOYSA-N
MW570.95 g/mol
LogP10.96
Rot. Bonds6

About tert-butyl 2-methylpropanoate;ethane;methane;2-propan-2-yloxy-3-(thiophen-2-ylsulfanylmethyl)quinoxaline

tert-butyl 2-methylpropanoate;ethane;methane;2-propan-2-yloxy-3-(thiophen-2-ylsulfanylmethyl)quinoxaline (PubChem CID 158655798) has the molecular formula C31H58N2O3S2 and a molecular weight of 570.95 g/mol. Its IUPAC name is tert-butyl 2-methylpropanoate;ethane;methane;2-propan-2-yloxy-3-(thiophen-2-ylsulfanylmethyl)quinoxaline.

Molecular Properties

Compound Nametert-butyl 2-methylpropanoate;ethane;methane;2-propan-2-yloxy-3-(thiophen-2-ylsulfanylmethyl)quinoxaline
PubChem CID158655798
Molecular FormulaC31H58N2O3S2
Molecular Weight570.95 g/mol
Exact Mass570.39
IUPAC Nametert-butyl 2-methylpropanoate;ethane;methane;2-propan-2-yloxy-3-(thiophen-2-ylsulfanylmethyl)quinoxaline
SMILESC.C.C.C.C.CC.CC(C)C(=O)OC(C)(C)C.CC(C)Oc1nc2ccccc2nc1CSc1cccs1
InChIInChI=1S/C16H16N2OS2.C8H16O2.C2H6.5CH4/c1-11(2)19-16-14(10-21-15-8-5-9-20-15)17-12-6-3-4-7-13(12)18-16;1-6(2)7(9)10-8(3,4)5;1-2;;;;;/h3-9,11H,10H2,1-2H3;6H,1-5H3;1-2H3;5*1H4
InChIKeyICCUGKYZCSBYGT-UHFFFAOYSA-N
XLogP10.96
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.95
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylpropanoate;ethane;methane;2-propan-2-yloxy-3-(thiophen-2-ylsulfanylmethyl)quinoxaline?
The IUPAC name of tert-butyl 2-methylpropanoate;ethane;methane;2-propan-2-yloxy-3-(thiophen-2-ylsulfanylmethyl)quinoxaline (CID 158655798) is tert-butyl 2-methylpropanoate;ethane;methane;2-propan-2-yloxy-3-(thiophen-2-ylsulfanylmethyl)quinoxaline.
What is the SMILES notation for tert-butyl 2-methylpropanoate;ethane;methane;2-propan-2-yloxy-3-(thiophen-2-ylsulfanylmethyl)quinoxaline?
The canonical SMILES for tert-butyl 2-methylpropanoate;ethane;methane;2-propan-2-yloxy-3-(thiophen-2-ylsulfanylmethyl)quinoxaline is C.C.C.C.C.CC.CC(C)C(=O)OC(C)(C)C.CC(C)Oc1nc2ccccc2nc1CSc1cccs1.
What is the InChIKey of tert-butyl 2-methylpropanoate;ethane;methane;2-propan-2-yloxy-3-(thiophen-2-ylsulfanylmethyl)quinoxaline?
The InChIKey is ICCUGKYZCSBYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS2.C8H16O2.C2H6.5CH4/c1-11(2)19-16-14(10-21-15-8-5-9-20-15)17-12-6-3-4-7-13(12)18-16;1-6(2)7(9)10-8(3,4)5;1-2;;;;;/h3-9,11H,10H2,1-2H3;6H,1-5H3;1-2H3;5*1H4.
What are the key properties of tert-butyl 2-methylpropanoate;ethane;methane;2-propan-2-yloxy-3-(thiophen-2-ylsulfanylmethyl)quinoxaline?
tert-butyl 2-methylpropanoate;ethane;methane;2-propan-2-yloxy-3-(thiophen-2-ylsulfanylmethyl)quinoxaline has a molecular weight of 570.95 g/mol, XLogP of 10.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylpropanoate;ethane;methane;2-propan-2-yloxy-3-(thiophen-2-ylsulfanylmethyl)quinoxaline is sourced from PubChem (CID 158655798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).