2-methylpropyl 3-(thiophen-2-ylmethylamino)quinoxaline-2-carboxylate

C18H19N3O2S — CID 50765377

IUPAC2-methylpropyl 3-(thiophen-2-ylmethylamino)quinoxaline-2-carboxylate
SMILESCC(C)COC(=O)c1nc2ccccc2nc1NCc1cccs1
InChIInChI=1S/C18H19N3O2S/c1-12(2)11-23-18(22)16-17(19-10-13-6-5-9-24-13)21-15-8-4-3-7-14(15)20-16/h3-9,12H,10-11H2,1-2H3,(H,19,21)
InChIKeyLSUDEGYDOFDODQ-UHFFFAOYSA-N
MW341.44 g/mol
LogP4.12
Rot. Bonds6

About 2-methylpropyl 3-(thiophen-2-ylmethylamino)quinoxaline-2-carboxylate

2-methylpropyl 3-(thiophen-2-ylmethylamino)quinoxaline-2-carboxylate (PubChem CID 50765377) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-methylpropyl 3-(thiophen-2-ylmethylamino)quinoxaline-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-(thiophen-2-ylmethylamino)quinoxaline-2-carboxylate
PubChem CID50765377
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name2-methylpropyl 3-(thiophen-2-ylmethylamino)quinoxaline-2-carboxylate
SMILESCC(C)COC(=O)c1nc2ccccc2nc1NCc1cccs1
InChIInChI=1S/C18H19N3O2S/c1-12(2)11-23-18(22)16-17(19-10-13-6-5-9-24-13)21-15-8-4-3-7-14(15)20-16/h3-9,12H,10-11H2,1-2H3,(H,19,21)
InChIKeyLSUDEGYDOFDODQ-UHFFFAOYSA-N
XLogP4.12
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-(thiophen-2-ylmethylamino)quinoxaline-2-carboxylate?
The IUPAC name of 2-methylpropyl 3-(thiophen-2-ylmethylamino)quinoxaline-2-carboxylate (CID 50765377) is 2-methylpropyl 3-(thiophen-2-ylmethylamino)quinoxaline-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-(thiophen-2-ylmethylamino)quinoxaline-2-carboxylate?
The canonical SMILES for 2-methylpropyl 3-(thiophen-2-ylmethylamino)quinoxaline-2-carboxylate is CC(C)COC(=O)c1nc2ccccc2nc1NCc1cccs1.
What is the InChIKey of 2-methylpropyl 3-(thiophen-2-ylmethylamino)quinoxaline-2-carboxylate?
The InChIKey is LSUDEGYDOFDODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-12(2)11-23-18(22)16-17(19-10-13-6-5-9-24-13)21-15-8-4-3-7-14(15)20-16/h3-9,12H,10-11H2,1-2H3,(H,19,21).
What are the key properties of 2-methylpropyl 3-(thiophen-2-ylmethylamino)quinoxaline-2-carboxylate?
2-methylpropyl 3-(thiophen-2-ylmethylamino)quinoxaline-2-carboxylate has a molecular weight of 341.44 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-(thiophen-2-ylmethylamino)quinoxaline-2-carboxylate is sourced from PubChem (CID 50765377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).