ethyl 2-amino-1-[2-(thiophene-2-carbonyloxy)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate

C20H18N4O4S — CID 664030

IUPACethyl 2-amino-1-[2-(thiophene-2-carbonyloxy)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCOC(=O)c1c(N)n(CCOC(=O)c2cccs2)c2nc3ccccc3nc12
InChIInChI=1S/C20H18N4O4S/c1-2-27-20(26)15-16-18(23-13-7-4-3-6-12(13)22-16)24(17(15)21)9-10-28-19(25)14-8-5-11-29-14/h3-8,11H,2,9-10,21H2,1H3
InChIKeyKGRLDYGGTKVEPY-UHFFFAOYSA-N
MW410.46 g/mol
LogP3.26
Rot. Bonds6

About ethyl 2-amino-1-[2-(thiophene-2-carbonyloxy)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate

ethyl 2-amino-1-[2-(thiophene-2-carbonyloxy)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 664030) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is ethyl 2-amino-1-[2-(thiophene-2-carbonyloxy)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-1-[2-(thiophene-2-carbonyloxy)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID664030
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Nameethyl 2-amino-1-[2-(thiophene-2-carbonyloxy)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCOC(=O)c1c(N)n(CCOC(=O)c2cccs2)c2nc3ccccc3nc12
InChIInChI=1S/C20H18N4O4S/c1-2-27-20(26)15-16-18(23-13-7-4-3-6-12(13)22-16)24(17(15)21)9-10-28-19(25)14-8-5-11-29-14/h3-8,11H,2,9-10,21H2,1H3
InChIKeyKGRLDYGGTKVEPY-UHFFFAOYSA-N
XLogP3.26
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-1-[2-(thiophene-2-carbonyloxy)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of ethyl 2-amino-1-[2-(thiophene-2-carbonyloxy)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 664030) is ethyl 2-amino-1-[2-(thiophene-2-carbonyloxy)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-1-[2-(thiophene-2-carbonyloxy)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for ethyl 2-amino-1-[2-(thiophene-2-carbonyloxy)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate is CCOC(=O)c1c(N)n(CCOC(=O)c2cccs2)c2nc3ccccc3nc12.
What is the InChIKey of ethyl 2-amino-1-[2-(thiophene-2-carbonyloxy)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is KGRLDYGGTKVEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-2-27-20(26)15-16-18(23-13-7-4-3-6-12(13)22-16)24(17(15)21)9-10-28-19(25)14-8-5-11-29-14/h3-8,11H,2,9-10,21H2,1H3.
What are the key properties of ethyl 2-amino-1-[2-(thiophene-2-carbonyloxy)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
ethyl 2-amino-1-[2-(thiophene-2-carbonyloxy)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 410.46 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-1-[2-(thiophene-2-carbonyloxy)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 664030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).