2-amino-N-(3-methoxypropyl)-1-[(E)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

C20H20N6O2S — CID 6880740

IUPAC2-amino-N-(3-methoxypropyl)-1-[(E)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCOCCCNC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc12
InChIInChI=1S/C20H20N6O2S/c1-28-10-5-9-22-20(27)16-17-19(25-15-8-3-2-7-14(15)24-17)26(18(16)21)23-12-13-6-4-11-29-13/h2-4,6-8,11-12H,5,9-10,21H2,1H3,(H,22,27)/b23-12+
InChIKeySCEFRSOJJXXWMU-FSJBWODESA-N
MW408.49 g/mol
LogP2.88
Rot. Bonds7

About 2-amino-N-(3-methoxypropyl)-1-[(E)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-N-(3-methoxypropyl)-1-[(E)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 6880740) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 2-amino-N-(3-methoxypropyl)-1-[(E)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-(3-methoxypropyl)-1-[(E)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID6880740
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name2-amino-N-(3-methoxypropyl)-1-[(E)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCOCCCNC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc12
InChIInChI=1S/C20H20N6O2S/c1-28-10-5-9-22-20(27)16-17-19(25-15-8-3-2-7-14(15)24-17)26(18(16)21)23-12-13-6-4-11-29-13/h2-4,6-8,11-12H,5,9-10,21H2,1H3,(H,22,27)/b23-12+
InChIKeySCEFRSOJJXXWMU-FSJBWODESA-N
XLogP2.88
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-methoxypropyl)-1-[(E)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-N-(3-methoxypropyl)-1-[(E)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 6880740) is 2-amino-N-(3-methoxypropyl)-1-[(E)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-N-(3-methoxypropyl)-1-[(E)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-N-(3-methoxypropyl)-1-[(E)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is COCCCNC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc12.
What is the InChIKey of 2-amino-N-(3-methoxypropyl)-1-[(E)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is SCEFRSOJJXXWMU-FSJBWODESA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-28-10-5-9-22-20(27)16-17-19(25-15-8-3-2-7-14(15)24-17)26(18(16)21)23-12-13-6-4-11-29-13/h2-4,6-8,11-12H,5,9-10,21H2,1H3,(H,22,27)/b23-12+.
What are the key properties of 2-amino-N-(3-methoxypropyl)-1-[(E)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-N-(3-methoxypropyl)-1-[(E)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 408.49 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-methoxypropyl)-1-[(E)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 6880740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).