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

C20H21N5OS — CID 662466

IUPAC2-amino-1-(2-methylpropyl)-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCC(C)Cn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21
InChIInChI=1S/C20H21N5OS/c1-12(2)11-25-18(21)16(20(26)22-10-13-6-5-9-27-13)17-19(25)24-15-8-4-3-7-14(15)23-17/h3-9,12H,10-11,21H2,1-2H3,(H,22,26)
InChIKeyQMIQLZBURIQOHA-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.81
Rot. Bonds5

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

2-amino-1-(2-methylpropyl)-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 662466) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-amino-1-(2-methylpropyl)-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-(2-methylpropyl)-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID662466
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name2-amino-1-(2-methylpropyl)-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCC(C)Cn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21
InChIInChI=1S/C20H21N5OS/c1-12(2)11-25-18(21)16(20(26)22-10-13-6-5-9-27-13)17-19(25)24-15-8-4-3-7-14(15)23-17/h3-9,12H,10-11,21H2,1-2H3,(H,22,26)
InChIKeyQMIQLZBURIQOHA-UHFFFAOYSA-N
XLogP3.81
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2-methylpropyl)-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-(2-methylpropyl)-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 662466) is 2-amino-1-(2-methylpropyl)-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-(2-methylpropyl)-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-(2-methylpropyl)-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is CC(C)Cn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21.
What is the InChIKey of 2-amino-1-(2-methylpropyl)-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is QMIQLZBURIQOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-12(2)11-25-18(21)16(20(26)22-10-13-6-5-9-27-13)17-19(25)24-15-8-4-3-7-14(15)23-17/h3-9,12H,10-11,21H2,1-2H3,(H,22,26).
What are the key properties of 2-amino-1-(2-methylpropyl)-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-(2-methylpropyl)-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 379.49 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2-methylpropyl)-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 662466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).