N-(1,3-benzodioxol-5-ylmethyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide

C25H17N3O3S2 — CID 1329977

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1
InChIInChI=1S/C25H17N3O3S2/c29-25(26-13-15-5-8-19-20(11-15)31-14-30-19)16-6-7-17-18(12-16)28-24(22-4-2-10-33-22)23(27-17)21-3-1-9-32-21/h1-12H,13-14H2,(H,26,29)
InChIKeyQZWQQNANDXPNJV-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.75
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide (PubChem CID 1329977) 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-dithiophen-2-ylquinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide
PubChem CID1329977
Molecular FormulaC25H17N3O3S2
Molecular Weight471.56 g/mol
Exact Mass471.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1
InChIInChI=1S/C25H17N3O3S2/c29-25(26-13-15-5-8-19-20(11-15)31-14-30-19)16-6-7-17-18(12-16)28-24(22-4-2-10-33-22)23(27-17)21-3-1-9-32-21/h1-12H,13-14H2,(H,26,29)
InChIKeyQZWQQNANDXPNJV-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-di(thiophen-3-yl)quinoxaline-6-carboxamide
CID 6502069
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109047465
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
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-tert-butylbenzamide
CID 673797
N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 71801661
2-[(2,3-dithiophen-2-ylquinoxaline-6-carbonyl)amino]ethyl-dimethylazanium
CID 3713317
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
N-(1,3-benzodioxol-5-ylmethyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 38885147

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide (CID 1329977) is N-(1,3-benzodioxol-5-ylmethyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide?
The InChIKey is QZWQQNANDXPNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O3S2/c29-25(26-13-15-5-8-19-20(11-15)31-14-30-19)16-6-7-17-18(12-16)28-24(22-4-2-10-33-22)23(27-17)21-3-1-9-32-21/h1-12H,13-14H2,(H,26,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2,3-dithiophen-2-ylquinoxaline-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-dithiophen-2-ylquinoxaline-6-carboxamide is sourced from PubChem (CID 1329977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).