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

C25H22N6O3S — CID 6881427

IUPAC2-amino-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCOc1ccc(/C=N/n2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)cc1OC
InChIInChI=1S/C25H22N6O3S/c1-33-19-10-9-15(12-20(19)34-2)13-28-31-23(26)21(25(32)27-14-16-6-5-11-35-16)22-24(31)30-18-8-4-3-7-17(18)29-22/h3-13H,14,26H2,1-2H3,(H,27,32)/b28-13+
InChIKeyHMWOMXJFCGLSKD-XODNFHPESA-N
MW486.56 g/mol
LogP4.06
Rot. Bonds7

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

2-amino-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 6881427) has the molecular formula C25H22N6O3S and a molecular weight of 486.56 g/mol. Its IUPAC name is 2-amino-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID6881427
Molecular FormulaC25H22N6O3S
Molecular Weight486.56 g/mol
Exact Mass486.15
IUPAC Name2-amino-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCOc1ccc(/C=N/n2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)cc1OC
InChIInChI=1S/C25H22N6O3S/c1-33-19-10-9-15(12-20(19)34-2)13-28-31-23(26)21(25(32)27-14-16-6-5-11-35-16)22-24(31)30-18-8-4-3-7-17(18)29-22/h3-13H,14,26H2,1-2H3,(H,27,32)/b28-13+
InChIKeyHMWOMXJFCGLSKD-XODNFHPESA-N
XLogP4.06
TPSA116.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 6881427) is 2-amino-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is COc1ccc(/C=N/n2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)cc1OC.
What is the InChIKey of 2-amino-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is HMWOMXJFCGLSKD-XODNFHPESA-N. The full InChI is InChI=1S/C25H22N6O3S/c1-33-19-10-9-15(12-20(19)34-2)13-28-31-23(26)21(25(32)27-14-16-6-5-11-35-16)22-24(31)30-18-8-4-3-7-17(18)29-22/h3-13H,14,26H2,1-2H3,(H,27,32)/b28-13+.
What are the key properties of 2-amino-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 486.56 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 6881427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).