2-amino-N-(3-phenylpropyl)-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

C25H23N5OS — CID 2016176

IUPAC2-amino-N-(3-phenylpropyl)-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1Cc1cccs1
InChIInChI=1S/C25H23N5OS/c26-23-21(25(31)27-14-6-10-17-8-2-1-3-9-17)22-24(30(23)16-18-11-7-15-32-18)29-20-13-5-4-12-19(20)28-22/h1-5,7-9,11-13,15H,6,10,14,16,26H2,(H,27,31)
InChIKeyIGIFPMWVMIRIMN-UHFFFAOYSA-N
MW441.56 g/mol
LogP4.64
Rot. Bonds7

About 2-amino-N-(3-phenylpropyl)-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-N-(3-phenylpropyl)-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 2016176) has the molecular formula C25H23N5OS and a molecular weight of 441.56 g/mol. Its IUPAC name is 2-amino-N-(3-phenylpropyl)-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-(3-phenylpropyl)-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID2016176
Molecular FormulaC25H23N5OS
Molecular Weight441.56 g/mol
Exact Mass441.16
IUPAC Name2-amino-N-(3-phenylpropyl)-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1Cc1cccs1
InChIInChI=1S/C25H23N5OS/c26-23-21(25(31)27-14-6-10-17-8-2-1-3-9-17)22-24(30(23)16-18-11-7-15-32-18)29-20-13-5-4-12-19(20)28-22/h1-5,7-9,11-13,15H,6,10,14,16,26H2,(H,27,31)
InChIKeyIGIFPMWVMIRIMN-UHFFFAOYSA-N
XLogP4.64
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-phenylpropyl)-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-N-(3-phenylpropyl)-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 2016176) is 2-amino-N-(3-phenylpropyl)-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-N-(3-phenylpropyl)-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-N-(3-phenylpropyl)-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1Cc1cccs1.
What is the InChIKey of 2-amino-N-(3-phenylpropyl)-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is IGIFPMWVMIRIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5OS/c26-23-21(25(31)27-14-6-10-17-8-2-1-3-9-17)22-24(30(23)16-18-11-7-15-32-18)29-20-13-5-4-12-19(20)28-22/h1-5,7-9,11-13,15H,6,10,14,16,26H2,(H,27,31).
What are the key properties of 2-amino-N-(3-phenylpropyl)-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-N-(3-phenylpropyl)-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 441.56 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-phenylpropyl)-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 2016176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).