oxolan-2-ylmethyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate

C21H20N4O3S — CID 664821

IUPACoxolan-2-ylmethyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESNc1c(C(=O)OCC2CCCO2)c2nc3ccccc3nc2n1Cc1cccs1
InChIInChI=1S/C21H20N4O3S/c22-19-17(21(26)28-12-13-5-3-9-27-13)18-20(25(19)11-14-6-4-10-29-14)24-16-8-2-1-7-15(16)23-18/h1-2,4,6-8,10,13H,3,5,9,11-12,22H2
InChIKeyKPVVUCIVCZMKDY-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.61
Rot. Bonds5

About oxolan-2-ylmethyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate

oxolan-2-ylmethyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 664821) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is oxolan-2-ylmethyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID664821
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Nameoxolan-2-ylmethyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESNc1c(C(=O)OCC2CCCO2)c2nc3ccccc3nc2n1Cc1cccs1
InChIInChI=1S/C21H20N4O3S/c22-19-17(21(26)28-12-13-5-3-9-27-13)18-20(25(19)11-14-6-4-10-29-14)24-16-8-2-1-7-15(16)23-18/h1-2,4,6-8,10,13H,3,5,9,11-12,22H2
InChIKeyKPVVUCIVCZMKDY-UHFFFAOYSA-N
XLogP3.61
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze oxolan-2-ylmethyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate 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 oxolan-2-ylmethyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of oxolan-2-ylmethyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 664821) is oxolan-2-ylmethyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is Nc1c(C(=O)OCC2CCCO2)c2nc3ccccc3nc2n1Cc1cccs1.
What is the InChIKey of oxolan-2-ylmethyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is KPVVUCIVCZMKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c22-19-17(21(26)28-12-13-5-3-9-27-13)18-20(25(19)11-14-6-4-10-29-14)24-16-8-2-1-7-15(16)23-18/h1-2,4,6-8,10,13H,3,5,9,11-12,22H2.
What are the key properties of oxolan-2-ylmethyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
oxolan-2-ylmethyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 664821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).