tert-butyl (2-quinoxalin-2-yl-1-benzothiophen-3-yl) carbonate

C21H18N2O3S — CID 20702888

IUPACtert-butyl (2-quinoxalin-2-yl-1-benzothiophen-3-yl) carbonate
SMILESCC(C)(C)OC(=O)Oc1c(-c2cnc3ccccc3n2)sc2ccccc12
InChIInChI=1S/C21H18N2O3S/c1-21(2,3)26-20(24)25-18-13-8-4-7-11-17(13)27-19(18)16-12-22-14-9-5-6-10-15(14)23-16/h4-12H,1-3H3
InChIKeyAFYUPUPVIQTYJV-UHFFFAOYSA-N
MW378.45 g/mol
LogP5.83
Rot. Bonds2

About tert-butyl (2-quinoxalin-2-yl-1-benzothiophen-3-yl) carbonate

tert-butyl (2-quinoxalin-2-yl-1-benzothiophen-3-yl) carbonate (PubChem CID 20702888) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is tert-butyl (2-quinoxalin-2-yl-1-benzothiophen-3-yl) carbonate.

Molecular Properties

Compound Nametert-butyl (2-quinoxalin-2-yl-1-benzothiophen-3-yl) carbonate
PubChem CID20702888
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Nametert-butyl (2-quinoxalin-2-yl-1-benzothiophen-3-yl) carbonate
SMILESCC(C)(C)OC(=O)Oc1c(-c2cnc3ccccc3n2)sc2ccccc12
InChIInChI=1S/C21H18N2O3S/c1-21(2,3)26-20(24)25-18-13-8-4-7-11-17(13)27-19(18)16-12-22-14-9-5-6-10-15(14)23-16/h4-12H,1-3H3
InChIKeyAFYUPUPVIQTYJV-UHFFFAOYSA-N
XLogP5.83
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2-quinoxalin-2-yl-1-benzothiophen-3-yl) carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2-quinoxalin-2-yl-1-benzothiophen-3-yl) carbonate?
The IUPAC name of tert-butyl (2-quinoxalin-2-yl-1-benzothiophen-3-yl) carbonate (CID 20702888) is tert-butyl (2-quinoxalin-2-yl-1-benzothiophen-3-yl) carbonate.
What is the SMILES notation for tert-butyl (2-quinoxalin-2-yl-1-benzothiophen-3-yl) carbonate?
The canonical SMILES for tert-butyl (2-quinoxalin-2-yl-1-benzothiophen-3-yl) carbonate is CC(C)(C)OC(=O)Oc1c(-c2cnc3ccccc3n2)sc2ccccc12.
What is the InChIKey of tert-butyl (2-quinoxalin-2-yl-1-benzothiophen-3-yl) carbonate?
The InChIKey is AFYUPUPVIQTYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-21(2,3)26-20(24)25-18-13-8-4-7-11-17(13)27-19(18)16-12-22-14-9-5-6-10-15(14)23-16/h4-12H,1-3H3.
What are the key properties of tert-butyl (2-quinoxalin-2-yl-1-benzothiophen-3-yl) carbonate?
tert-butyl (2-quinoxalin-2-yl-1-benzothiophen-3-yl) carbonate has a molecular weight of 378.45 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2-quinoxalin-2-yl-1-benzothiophen-3-yl) carbonate is sourced from PubChem (CID 20702888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).