2-amino-1-[(E)-(4-fluorophenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

C23H17FN6OS — CID 6889247

IUPAC2-amino-1-[(E)-(4-fluorophenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccc(F)cc1
InChIInChI=1S/C23H17FN6OS/c24-15-9-7-14(8-10-15)12-27-30-21(25)19(23(31)26-13-16-4-3-11-32-16)20-22(30)29-18-6-2-1-5-17(18)28-20/h1-12H,13,25H2,(H,26,31)/b27-12+
InChIKeyLUSRFHFLDJYOOX-KKMKTNMSSA-N
MW444.50 g/mol
LogP4.18
Rot. Bonds5

About 2-amino-1-[(E)-(4-fluorophenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-[(E)-(4-fluorophenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 6889247) has the molecular formula C23H17FN6OS and a molecular weight of 444.50 g/mol. Its IUPAC name is 2-amino-1-[(E)-(4-fluorophenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-[(E)-(4-fluorophenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID6889247
Molecular FormulaC23H17FN6OS
Molecular Weight444.50 g/mol
Exact Mass444.12
IUPAC Name2-amino-1-[(E)-(4-fluorophenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccc(F)cc1
InChIInChI=1S/C23H17FN6OS/c24-15-9-7-14(8-10-15)12-27-30-21(25)19(23(31)26-13-16-4-3-11-32-16)20-22(30)29-18-6-2-1-5-17(18)28-20/h1-12H,13,25H2,(H,26,31)/b27-12+
InChIKeyLUSRFHFLDJYOOX-KKMKTNMSSA-N
XLogP4.18
TPSA98.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[(2-hydroxyphenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 1392203
2-amino-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6881427
2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6881205
2-amino-1-[(4-methylphenyl)methylideneamino]-N-pentylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3806719
2-amino-1-[(E)-benzylideneamino]-N-phenylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6888349
2-amino-N-[(4-methoxyphenyl)methyl]-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6881182
methyl 4-[(Z)-[2-amino-3-(2-methoxyethylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate
CID 6184070
2-amino-N-benzyl-1-[(E)-(3-bromophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880839
2-amino-N-butyl-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880625
2-amino-1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880719
2-amino-1-[(4-chlorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3812375
2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649116

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(E)-(4-fluorophenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-[(E)-(4-fluorophenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 6889247) is 2-amino-1-[(E)-(4-fluorophenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-[(E)-(4-fluorophenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-[(E)-(4-fluorophenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccc(F)cc1.
What is the InChIKey of 2-amino-1-[(E)-(4-fluorophenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is LUSRFHFLDJYOOX-KKMKTNMSSA-N. The full InChI is InChI=1S/C23H17FN6OS/c24-15-9-7-14(8-10-15)12-27-30-21(25)19(23(31)26-13-16-4-3-11-32-16)20-22(30)29-18-6-2-1-5-17(18)28-20/h1-12H,13,25H2,(H,26,31)/b27-12+.
What are the key properties of 2-amino-1-[(E)-(4-fluorophenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-[(E)-(4-fluorophenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 444.50 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(E)-(4-fluorophenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 6889247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).