N-(1,3-benzodioxol-5-ylmethyl)-2,3-di(thiophen-3-yl)quinoxaline-6-carboxamide

C25H17N3O3S2 — CID 6502069

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2,3-di(thiophen-3-yl)quinoxaline-6-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc2nc(-c3ccsc3)c(-c3ccsc3)nc2c1
InChIInChI=1S/C25H17N3O3S2/c29-25(26-11-15-1-4-21-22(9-15)31-14-30-21)16-2-3-19-20(10-16)28-24(18-6-8-33-13-18)23(27-19)17-5-7-32-12-17/h1-10,12-13H,11,14H2,(H,26,29)
InChIKeyXUCSJHOXWRKNGL-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.75
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2,3-di(thiophen-3-yl)quinoxaline-6-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2,3-di(thiophen-3-yl)quinoxaline-6-carboxamide (PubChem CID 6502069) has the molecular formula C25H17N3O3S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2,3-di(thiophen-3-yl)quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2,3-di(thiophen-3-yl)quinoxaline-6-carboxamide
PubChem CID6502069
Molecular FormulaC25H17N3O3S2
Molecular Weight471.56 g/mol
Exact Mass471.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2,3-di(thiophen-3-yl)quinoxaline-6-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc2nc(-c3ccsc3)c(-c3ccsc3)nc2c1
InChIInChI=1S/C25H17N3O3S2/c29-25(26-11-15-1-4-21-22(9-15)31-14-30-21)16-2-3-19-20(10-16)28-24(18-6-8-33-13-18)23(27-19)17-5-7-32-12-17/h1-10,12-13H,11,14H2,(H,26,29)
InChIKeyXUCSJHOXWRKNGL-UHFFFAOYSA-N
XLogP5.75
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide
CID 1329977
N-[(2-thiophen-3-yl-4-pyridinyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 91625618
N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 8869276
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
2-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-2,5-dicarboxamide
CID 1294350
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-cyclopropyl-1,3-thiazol-4-yl)benzamide
CID 46394881
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109047453
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,3-di(thiophen-3-yl)quinoxaline-6-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,3-di(thiophen-3-yl)quinoxaline-6-carboxamide (CID 6502069) is N-(1,3-benzodioxol-5-ylmethyl)-2,3-di(thiophen-3-yl)quinoxaline-6-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2,3-di(thiophen-3-yl)quinoxaline-6-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2,3-di(thiophen-3-yl)quinoxaline-6-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc2nc(-c3ccsc3)c(-c3ccsc3)nc2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2,3-di(thiophen-3-yl)quinoxaline-6-carboxamide?
The InChIKey is XUCSJHOXWRKNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O3S2/c29-25(26-11-15-1-4-21-22(9-15)31-14-30-21)16-2-3-19-20(10-16)28-24(18-6-8-33-13-18)23(27-19)17-5-7-32-12-17/h1-10,12-13H,11,14H2,(H,26,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2,3-di(thiophen-3-yl)quinoxaline-6-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2,3-di(thiophen-3-yl)quinoxaline-6-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2,3-di(thiophen-3-yl)quinoxaline-6-carboxamide is sourced from PubChem (CID 6502069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).